diff --git a/pureMaterials/PureFusionMaterials_libv1.h5 b/pureMaterials/PureFusionMaterials_libv1.h5 index 5b1a30c..0b80822 100644 Binary files a/pureMaterials/PureFusionMaterials_libv1.h5 and b/pureMaterials/PureFusionMaterials_libv1.h5 differ diff --git a/pureMaterials/PureFusionMaterials_libv1.xml b/pureMaterials/PureFusionMaterials_libv1.xml new file mode 100644 index 0000000..dfd53b5 --- /dev/null +++ b/pureMaterials/PureFusionMaterials_libv1.xml @@ -0,0 +1,974 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/pureMaterials/createPurematlib.py b/pureMaterials/createPurematlib.py index b8c8e17..0222308 100755 --- a/pureMaterials/createPurematlib.py +++ b/pureMaterials/createPurematlib.py @@ -6,91 +6,132 @@ # -can be used for mixing homogenized regions # -generally impurities at <~1e-3 wt. percent (10 wppm) are removed from materials # (except SS-316 steels may contain boron impurity) -# +# # import os from pyne import material from pyne.material import Material, MultiMaterial from pyne.material_library import MaterialLibrary + + # # # fullreference: KluehJNM_2000 R.L. Klueh et al. jnm 2000 DOI:10.1016/S0022-3115(00)00060-X -def MF82H_mat() : - nucvec = {60000000: 0.1, 230000000: 0.2, 240000000: 7.5, 260000000: 90.18, 730000000: 0.02, 740000000: 2.0} +def MF82H_mat(): + nucvec = { + 60000000: 0.1, + 230000000: 0.2, + 240000000: 7.5, + 260000000: 90.18, + 730000000: 0.02, + 740000000: 2.0, + } MF82H = Material(nucvec) MF82H.density = 7.89 - MF82H=MF82H.expand_elements() - MF82H.metadata['citation']='KluehJNM_2000' + MF82H = MF82H.expand_elements() + MF82H.metadata["citation"] = "KluehJNM_2000" return MF82H + # fullreference: ChenNucEngTech_2013 Y. Chen Nuclear and Engineering Technology, vol. 45, 2013. https://doi.org/10.5516/NET.07.2013.706 # fullreference: SmithBCSSANLvol2_1984, D.L. Smith et al., "Blanket Comparison and Selection Study Final Report", ANL/FPP-84-1, volume 2, Chapter 6, 1984. (HT-9 density pdf page 32 and 49) -def HT9_mat() : - nucvec = {60000000: 0.2, 230000000: 0.25, 240000000: 12.0, 260000000: 85.55, 280000000: 0.5, 420000000: 1.0, 740000000: 0.5} +def HT9_mat(): + nucvec = { + 60000000: 0.2, + 230000000: 0.25, + 240000000: 12.0, + 260000000: 85.55, + 280000000: 0.5, + 420000000: 1.0, + 740000000: 0.5, + } HT9 = Material(nucvec) - HT9.density = 7.8 # density BCSSvol2 pdf page 32 and page 49 - HT9=HT9.expand_elements() - HT9.metadata['citation']='KluehJNM_2000 and SmithBCSSANLvol2_1984' + HT9.density = 7.8 # density BCSSvol2 pdf page 32 and page 49 + HT9 = HT9.expand_elements() + HT9.metadata["citation"] = "ChenNucEngTech_2013 and SmithBCSSANLvol2_1984" return HT9 + # fullreference: MergiaJNM_2008 K. Mergia, N. Boukos jnm 2008 https://doi.org/10.1016/j.jnucmat.2007.03.267 # wt percent 0.11C, 8.9Cr, 0.42Mn, 0.19V, 1.10W, 0.14Ta, balance Fe -def EUROFER97_mat() : - nucvec = {60000000: 0.11, 230000000: 0.19, 240000000: 8.9, 250000000: 0.42, 260000000: 89.14, 730000000: 0.14, 740000000: 1.10} +def EUROFER97_mat(): + nucvec = { + 60000000: 0.11, + 230000000: 0.19, + 240000000: 8.9, + 250000000: 0.42, + 260000000: 89.14, + 730000000: 0.14, + 740000000: 1.10, + } EUROFER97 = Material(nucvec) EUROFER97.density = 7.75 - EUROFER97=EUROFER97.expand_elements() - EUROFER97.metadata['citation']='MergiaJNM_2008' + EUROFER97 = EUROFER97.expand_elements() + EUROFER97.metadata["citation"] = "MergiaJNM_2008" return EUROFER97 - + + # reference: KluehJNM_2000 MF82H with 3 wt. percent B replacing some Fe -def BMF82H_mat() : - nucvec = {50000000: 3.0, 60000000: 0.1, 230000000: 0.2, 240000000: 7.5, 260000000: 87.18, 730000000: 0.02, 740000000: 2.0} +def BMF82H_mat(): + nucvec = { + 50000000: 3.0, + 60000000: 0.1, + 230000000: 0.2, + 240000000: 7.5, + 260000000: 87.18, + 730000000: 0.02, + 740000000: 2.0, + } BMF82H = Material(nucvec) BMF82H.density = 7.89 - BMF82H=BMF82H.expand_elements() - BMF82H.metadata['citation']='KluehJNM_2000' + BMF82H = BMF82H.expand_elements() + BMF82H.metadata["citation"] = "KluehJNM_2000" return BMF82H + # reference: aries.ucsd.edu/PROPS/ITER/AM01/AM01-1100.html # fullreference: CRChandbook64 Bulk density of WC: 64th CRC Handbook of Chemistry and Physics, B-152 def WC_mat(): WC = Material() - WC.from_atom_frac({60000000:1,740000000:1}) + WC.from_atom_frac({60000000: 1, 740000000: 1}) WC.density = 15.63 - WC=WC.expand_elements() - WC.metadata['citation']='CRChandbook64B152' + WC = WC.expand_elements() + WC.metadata["citation"] = "CRChandbook64B152" return WC + # fullreference: pnnl-15870rev1 R.J. McConn, et al. "Compendium of Material Composition Data for Radiation Transport Modeling", PNNL-15870 Rev. 1, 2011. -def Water_mat() : +def Water_mat(): nucvec = {10000000: 11.1894, 80000000: 88.8106} Water = Material(nucvec) Water.density = 1.0 - Water=Water.expand_elements() - Water.metadata['citation']='pnnl-15870rev1' + Water = Water.expand_elements() + Water.metadata["citation"] = "pnnl-15870rev1" return Water + # fullreference: BohmFusSciTec_2019 https://doi.org/10.1080/15361055.2019.1600930 # fullreference: MartelliFusEngDes_2019 https://doi.org/10.1016/j.fusengdes.2018.11.028 -def Pb157Li90_mat() : - nucvec = {30060000: 0.4905, 30070000: 0.0545,820000000: 99.455} +def Pb157Li90_mat(): + nucvec = {30060000: 0.4905, 30070000: 0.0545, 820000000: 99.455} Pb157Li90 = Material(nucvec) - Pb157Li90.density = 9.32 # not sure of Temperature + Pb157Li90.density = 9.32 # not sure of Temperature Pb157Li90.molecular_mass = 175.6273 - Pb157Li90=Pb157Li90.expand_elements() - Pb157Li90.metadata['citation']='BohmFusSciTec_2019' + Pb157Li90 = Pb157Li90.expand_elements() + Pb157Li90.metadata["citation"] = "BohmFusSciTec_2019" return Pb157Li90 + # reference: pnnl-15870rev1 -def SiC_mat() : - nucvec = {60000000 : 29.9547, 140000000: 70.0453} +def SiC_mat(): + nucvec = {60000000: 29.9547, 140000000: 70.0453} SiC = Material(nucvec) SiC.density = 3.21 - SiC=SiC.expand_elements() - SiC.metadata['citation']='pnnl-15870rev1' + SiC = SiC.expand_elements() + SiC.metadata["citation"] = "pnnl-15870rev1" return SiC + # note SS-316L(N)-IG and EUROFER composition (but not density) in # reference: GilbertNucFus_2017 # M. Gilbert et al., Nucl. Fusion 57 (2017) 046015 @@ -99,264 +140,527 @@ def SiC_mat() : # more extensive collection of ITER materials composition but not density # fullreference: GilbertHandbookITERCCFE_2016 M. Gilbert, et al., "Handbook of activation, transmutation, and radiation damage properties of the elements and of ITER materials simulated using FISPACT-II & TENDL-2015; ITER FW armour focus", CCFE-R(16)37, September 2016. https://fispact.ukaea.uk/wp-content/uploads/2016/10/CCFE-R1637.pdf + # reference: GilbertHandbookITERCCFE_2016 # contains 300 wppm B which is important to assess typical He production level -def SS316LN_mat() : - nucvec = {50000000:0.030, 60000000:0.030, 70000000:0.160, 140000000:1.0, 150000000:0.030, 160000000:0.020, 240000000:17.250, 250000000:2.00 , 260000000:64.830, 270000000:0.100, 280000000:12.00, 410000000:0.050, 420000000:2.5} +def SS316LN_mat(): + nucvec = { + 50000000: 0.030, + 60000000: 0.030, + 70000000: 0.160, + 140000000: 1.0, + 150000000: 0.030, + 160000000: 0.020, + 240000000: 17.250, + 250000000: 2.00, + 260000000: 64.830, + 270000000: 0.100, + 280000000: 12.00, + 410000000: 0.050, + 420000000: 2.5, + } SS316LN = Material(nucvec) SS316LN.density = 7.93 - SS316LN=SS316LN.expand_elements() - SS316LN.metadata['citation']='GilbertHandbookITERCCFE_2016' + SS316LN = SS316LN.expand_elements() + SS316LN.metadata["citation"] = "GilbertHandbookITERCCFE_2016" return SS316LN + # reference: GilbertHandbookITERCCFE_2016 10 wppm B which is important to assess typical He production level -def SS316LNIG_mat() : - nucvec = {50000000:0.001, 60000000:0.03, 70000000:0.070, 140000000:0.50, 150000000:0.025, 160000000:0.010, 220000000:0.10, 240000000:17.50, 250000000:1.80, 260000000:64.844, 270000000:0.05, 280000000:12.25, 290000000:0.30, 410000000:0.010, 420000000:2.5, 730000000:0.01} +def SS316LNIG_mat(): + nucvec = { + 50000000: 0.001, + 60000000: 0.03, + 70000000: 0.070, + 140000000: 0.50, + 150000000: 0.025, + 160000000: 0.010, + 220000000: 0.10, + 240000000: 17.50, + 250000000: 1.80, + 260000000: 64.844, + 270000000: 0.05, + 280000000: 12.25, + 290000000: 0.30, + 410000000: 0.010, + 420000000: 2.5, + 730000000: 0.01, + } SS316LNIG = Material(nucvec) SS316LNIG.density = 7.93 - SS316LNIG=SS316LNIG.expand_elements() - SS316LNIG.metadata['citation']='GilbertHandbookITERCCFE_2016' + SS316LNIG = SS316LNIG.expand_elements() + SS316LNIG.metadata["citation"] = "GilbertHandbookITERCCFE_2016" return SS316LNIG + # reference: pnnl-15870rev1 # added 10 wppm B which is important to assess typical He production level -def SS316L_mat() : - nucvec = {50000000:0.001, 60000000:0.03, 140000000:1.0, 150000000:0.045, 160000000:0.03, 240000000:17, 250000000:2, 260000000:65.394, 280000000:12, 420000000:2.5} +def SS316L_mat(): + nucvec = { + 50000000: 0.001, + 60000000: 0.03, + 140000000: 1.0, + 150000000: 0.045, + 160000000: 0.03, + 240000000: 17, + 250000000: 2, + 260000000: 65.394, + 280000000: 12, + 420000000: 2.5, + } SS316L = Material(nucvec) SS316L.density = 8.00 - SS316L=SS316L.expand_elements() - SS316L.metadata['citation']='pnnl-15870rev1' + SS316L = SS316L.expand_elements() + SS316L.metadata["citation"] = "pnnl-15870rev1" return SS316L + # reference: FESS-FNSF very similar to GFFpolyimide from ARIES -def Eins_mat() : - nucvec = {10000000:1.96, 60000000:24.12, 70000000:1.46, 80000000:40.19, 120000000:3.92, 130000000: 8.6, 140000000:19.75} +def Eins_mat(): + nucvec = { + 10000000: 1.96, + 60000000: 24.12, + 70000000: 1.46, + 80000000: 40.19, + 120000000: 3.92, + 130000000: 8.6, + 140000000: 19.75, + } Eins = Material(nucvec) Eins.density = 1.8 - Eins=Eins.expand_elements() - Eins.metadata['citation']='FESS-FNSF and ARIES GFFpolyimide' + Eins = Eins.expand_elements() + Eins.metadata["citation"] = "FESS-FNSF and ARIES GFFpolyimide" return Eins + # fullreference: ElGuebalyARIESCSFTI_2006 L. El-Guebaly, "Final Radial Build and Composition for LiPb/FS/He System", Sep. 2006. https://fti.neep.wisc.edu/fti.neep.wisc.edu/aries/BUILD-CS/build092606.pdf # fullreference: HeizenroederComments2005 P. Heizenroeder and R. Reed "Comments on Selection of U.S. ITER CS Coil Jacket Material", Sep. 12, 2005 -def JK2LBSteel_mat() : - nucvec = {50000000:0.002, 60000000:0.02, 70000000:0.2, 140000000:0.3, 150000000:0.004, 160000000:0.004, 240000000:13, 250000000:21, 260000000:55.47, 280000000:9, 420000000:1} +def JK2LBSteel_mat(): + nucvec = { + 50000000: 0.002, + 60000000: 0.02, + 70000000: 0.2, + 140000000: 0.3, + 150000000: 0.004, + 160000000: 0.004, + 240000000: 13, + 250000000: 21, + 260000000: 55.47, + 280000000: 9, + 420000000: 1, + } JK2LBSteel = Material(nucvec) JK2LBSteel.density = 8.0 - JK2LBSteel=JK2LBSteel.expand_elements() - JK2LBSteel.metadata['citation']='ElGuebalyARIESCSFTI_2006' + JK2LBSteel = JK2LBSteel.expand_elements() + JK2LBSteel.metadata["citation"] = "ElGuebalyARIESCSFTI_2006" return JK2LBSteel + # reference: FESS-FNSF and ??? -def TernaryNb3Sn_mat() : - nucvec = {410000000:68.95, 500000000:30, 220000000:1.05} +def TernaryNb3Sn_mat(): + nucvec = {410000000: 68.95, 500000000: 30, 220000000: 1.05} TernaryNb3Sn = Material(nucvec) TernaryNb3Sn.density = 8.9 - TernaryNb3Sn=TernaryNb3Sn.expand_elements() - TernaryNb3Sn.metadata['citation']='FESS-FNSF and ???' - return TernaryNb3Sn - + TernaryNb3Sn = TernaryNb3Sn.expand_elements() + TernaryNb3Sn.metadata["citation"] = "FESS-FNSF and ???" + return TernaryNb3Sn + + # reference: ITER and CRC Handbook of Chemistry and Physics density at 4 K # fullreference: CRChandbook64 64th CRC Handbook of Chemistry and Physics page B-117, density at 4 K -def LHe_mat() : +def LHe_mat(): nucvec = {20000000: 100} LHe = Material(nucvec) LHe.density = 0.149 - LHe=LHe.expand_elements() - LHe.metadata['citation']='CRChandbook64B117' + LHe = LHe.expand_elements() + LHe.metadata["citation"] = "CRChandbook64B117" return LHe + # fullreference: JawadORNL_2005 M. Jawad et al. , "Development of a New Class of Fe-3Cr-W(V) Ferritic Steels for Industrial Process Applications", ORNL/TM-2005/82, 2005. https://doi.org/10.2172/838517 -def Cr3FS_mat() : - nucvec = {60000:0.1, 140000:0.14, 230000:0.25, 240000:3.0, 250000:0.5, 260000:93.01, 740000:3.0} +def Cr3FS_mat(): + nucvec = { + 60000: 0.1, + 140000: 0.14, + 230000: 0.25, + 240000: 3.0, + 250000: 0.5, + 260000: 93.01, + 740000: 3.0, + } Cr3FS = Material(nucvec) Cr3FS.density = 7.89 - Cr3FS=Cr3FS.expand_elements() - Cr3FS.metadata['citation']='JawadORNL_2005 and ???' + Cr3FS = Cr3FS.expand_elements() + Cr3FS.metadata["citation"] = "JawadORNL_2005 and ???" return Cr3FS + # ODS LiPb-corrosion-resistant steel with Present impurities removed # fullreference: PintDOE_ER_0313_57_2014 B. Pint et al., DEVELOPMENT OF ODS FeCrAl FOR FUSION REACTOR APPLICATIONS, Fusion Reactor Materials Program Semi-annual Report, Dec. 2014, DOE/ER- 0313/57 Section 2.1, https://fmp.ornl.gov/semiannual-progress-reports/fusion-materials-semiannual-progress-report-57.pdf # reference: KluehJNM_2000 (for some impurities) # Density = 7.799 g/cm3, as determined for 14YWT alloy, per David Hoelzer # -def ODS125Y_mat() : - nucvec = {60000000: 0.0380, 70000000:0.0455, 80000000:0.8420, 130000000:4.8, 140000000:0.02, 160000000:0.0020, 220000000:0.01, 240000000:11.4, 260000000:82.6025, 390000000:0.19, 740000000:0.05} +def ODS125Y_mat(): + nucvec = { + 60000000: 0.0380, + 70000000: 0.0455, + 80000000: 0.8420, + 130000000: 4.8, + 140000000: 0.02, + 160000000: 0.0020, + 220000000: 0.01, + 240000000: 11.4, + 260000000: 82.6025, + 390000000: 0.19, + 740000000: 0.05, + } ODS125Y = Material(nucvec) ODS125Y.density = 7.799 - ODS125Y=ODS125Y.expand_elements() - ODS125Y.metadata['citation']='PintDOE_ER_0313_57_2014 and KluehJNM_2000 ' + ODS125Y = ODS125Y.expand_elements() + ODS125Y.metadata["citation"] = "PintDOE_ER_0313_57_2014 and KluehJNM_2000 " return ODS125Y + # reference: pnnl-15870rev1 at T=20C -def D2O_mat() : - nucvec = {10020000:20.1133, 80000000:79.8867} +def D2O_mat(): + nucvec = {10020000: 20.1133, 80000000: 79.8867} D2O = Material(nucvec) D2O.density = 1.10534 - D2O=D2O.expand_elements() - D2O.metadata['citation']='pnnl-15870rev1' + D2O = D2O.expand_elements() + D2O.metadata["citation"] = "pnnl-15870rev1" return D2O + # fullreference: WidodoJoPCS_2018 Journal of Physics Conference Series doi:10.1088/1742-6596/962/1/012039 and KTA Standards 1986 -# also reference: pnnl-15870rev1 -def HeNIST_mat() : +# reference: pnnl-15870rev1 +def HeNIST_mat(): nucvec = {20000000: 100} HeNIST = Material(nucvec) - HeNIST.density = 0.00016647 # at 20 C (293.15 K), 1 atm (1.01325 bar) - HeNIST=HeNIST.expand_elements() - HeNIST.metadata['citation']='WidodoJoPCS_2018 and pnnl-15870rev1' + HeNIST.density = 0.00016647 # at 20 C (293.15 K), 1 atm (1.01325 bar) + HeNIST = HeNIST.expand_elements() + HeNIST.metadata["citation"] = "WidodoJoPCS_2018 and pnnl-15870rev1" return HeNIST + # high pressure He gas ref. # reference: WidodoJoPCS_2018 doi:10.1088/1742-6596/962/1/012039 and KTA Standards 1986 -def HeT410P1_mat() : +def HeT410P1_mat(): nucvec = {20000000: 100} HeT410P1 = Material(nucvec) - HeT410P1.density = 0.00007048 # at 410 C, 1 bar - HeT410P1=HeT410P1.expand_elements() - HeT410P1.metadata['citation']='WidodoJoPCS_2018' + HeT410P1.density = 0.00007048 # at 410 C, 1 bar + HeT410P1 = HeT410P1.expand_elements() + HeT410P1.metadata["citation"] = "WidodoJoPCS_2018" return HeT410P1 -def HeT410P80_mat() : + +def HeT410P80_mat(): nucvec = {20000000: 100} HeT410P80 = Material(nucvec) - HeT410P80.density = 0.00571698 # at 410 C, 80 bar - HeT410P80=HeT410P80.expand_elements() - HeT410P80.metadata['citation']='WidodoJoPCS_2018' + HeT410P80.density = 0.00571698 # at 410 C, 80 bar + HeT410P80 = HeT410P80.expand_elements() + HeT410P80.metadata["citation"] = "WidodoJoPCS_2018" return HeT410P80 + # air (Dry, Near Sea Level) # reference: pnnl-15870rev1 -def AirSTP_mat() : - nucvec = {60000000 : 0.0124, 70000000 : 75.5268, 80000000 : 23.1781, 180000000: 1.2827} +def AirSTP_mat(): + nucvec = {60000000: 0.0124, 70000000: 75.5268, 80000000: 23.1781, 180000000: 1.2827} AirSTP = Material(nucvec) AirSTP.density = 0.001205 - AirSTP=AirSTP.expand_elements() - AirSTP.metadata['citation']='pnnl-15870rev1' + AirSTP = AirSTP.expand_elements() + AirSTP.metadata["citation"] = "pnnl-15870rev1" return AirSTP + # concrete (Ordinary NBS 04) # reference: pnnl-15870rev1 -def Concrete_mat() : - nucvec = {10000000 : 0.5558, 80000000 : 49.8076, 110000000: 1.7101, 120000000: 0.2565, 130000000: 4.5746, 140000000: 31.5092, 160000000: 0.1283, 190000000: 1.9239, 200000000: 8.2941, 260000000: 1.2398} +def Concrete_mat(): + nucvec = { + 10000000: 0.5558, + 80000000: 49.8076, + 110000000: 1.7101, + 120000000: 0.2565, + 130000000: 4.5746, + 140000000: 31.5092, + 160000000: 0.1283, + 190000000: 1.9239, + 200000000: 8.2941, + 260000000: 1.2398, + } Concrete = Material(nucvec) Concrete.density = 2.35 - Concrete=Concrete.expand_elements() - Concrete.metadata['citation']='pnnl-15870rev1' + Concrete = Concrete.expand_elements() + Concrete.metadata["citation"] = "pnnl-15870rev1" return Concrete + # reference: pnnl-15870rev1 -def W_mat() : +def W_mat(): nucvec = {740000000: 100.0} W = Material(nucvec=nucvec) W.density = 19.30 - W=W.expand_elements() - W.metadata['citation']='pnnl-15870rev1' + W = W.expand_elements() + W.metadata["citation"] = "pnnl-15870rev1" return W + # reference: pnnl-15870rev1 -def Fe_mat() : +def Fe_mat(): nucvec = {260000000: 100.0} Fe = Material(nucvec=nucvec) Fe.density = 7.874 - Fe=Fe.expand_elements() - Fe.metadata['citation']='pnnl-15870rev1' + Fe = Fe.expand_elements() + Fe.metadata["citation"] = "pnnl-15870rev1" return Fe + # reference: pnnl-15870rev1 -def Na_mat() : +def Na_mat(): nucvec = {110000000: 100.0} Na = Material(nucvec=nucvec) Na.density = 0.971 - Na=Na.expand_elements() - Na.metadata['citation']='pnnl-15870rev1' + Na = Na.expand_elements() + Na.metadata["citation"] = "pnnl-15870rev1" return Na + # reference: pnnl-15870rev1 reactor graphite without boron impurity -def C_mat() : - nucvec = {60000000:1.0} +def C_mat(): + nucvec = {60000000: 1.0} C = Material(nucvec) C.density = 1.7 - C=C.expand_elements() - C.metadata['citation']='pnnl-15870rev1' + C = C.expand_elements() + C.metadata["citation"] = "pnnl-15870rev1" return C + # reference: pnnl-15870rev1 -def Si_mat() : - nucvec = {140000000:1.0} +def Si_mat(): + nucvec = {140000000: 1.0} Si = Material(nucvec) Si.density = 2.33 - Si=Si.expand_elements() - Si.metadata['citation']='pnnl-15870rev1' + Si = Si.expand_elements() + Si.metadata["citation"] = "pnnl-15870rev1" return Si - + + # reference: pnnl-15870rev1 -def Cu_mat() : - nucvec = {290000000:1.0} +def Cu_mat(): + nucvec = {290000000: 1.0} Cu = Material(nucvec) Cu.density = 8.96 - Cu=Cu.expand_elements() - Cu.metadata['citation']='pnnl-15870rev1' + Cu = Cu.expand_elements() + Cu.metadata["citation"] = "pnnl-15870rev1" return Cu + # reference: pnnl-15870rev1 -def Sn_mat() : - nucvec = {500000000:1.0} +def Sn_mat(): + nucvec = {500000000: 1.0} Sn = Material(nucvec) Sn.density = 7.31 - Sn=Sn.expand_elements() - Sn.metadata['citation']='pnnl-15870rev1' + Sn = Sn.expand_elements() + Sn.metadata["citation"] = "pnnl-15870rev1" return Sn + # reference: pnnl-15870rev1 -def Ta_mat() : - nucvec = {730000000:1.0} +def Ta_mat(): + nucvec = {730000000: 1.0} Ta = Material(nucvec) - Ta.density = 16.654 - Ta=Ta.expand_elements() - Ta.metadata['citation']='pnnl-15870rev1' + Ta.density = 16.654 + Ta = Ta.expand_elements() + Ta.metadata["citation"] = "pnnl-15870rev1" return Ta + # reference: pnnl-15870rev1 -def Pb_mat() : +def Pb_mat(): nucvec = {820000000: 100.0} Pb = Material(nucvec=nucvec) Pb.density = 11.35 - Pb=Pb.expand_elements() - Pb.metadata['citation']='pnnl-15870rev1' + Pb = Pb.expand_elements() + Pb.metadata["citation"] = "pnnl-15870rev1" return Pb + # fullreference: HernandezFusEngDes_2018 F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 https://doi.org/10.1016/j.fusengdes.2018.09.014 -def Be_mat() : - nucvec = {40000000:1.0} +def Be_mat(): + nucvec = {40000000: 1.0} Be = Material(nucvec) Be.density = 1.85 - Be=Be.expand_elements() - Be.metadata['citation']='HernandezFusEngDes_2018' + Be = Be.expand_elements() + Be.metadata["citation"] = "HernandezFusEngDes_2018" return Be + # reference: HernandezFusEngDes_2018 # F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 # https://doi.org/10.1016/j.fusengdes.2018.09.014 def Be12Ti_mat(): Be12Ti = Material() - Be12Ti.from_atom_frac({40000000:12,220000000:1}) + Be12Ti.from_atom_frac({40000000: 12, 220000000: 1}) Be12Ti.density = 2.28 - Be12Ti=Be12Ti.expand_elements() - Be12Ti.metadata['citation']='HernandezFusEngDes_2018' + Be12Ti = Be12Ti.expand_elements() + Be12Ti.metadata["citation"] = "HernandezFusEngDes_2018" return Be12Ti + +# Looks like Be17Ti can be found in different lattice phases- hexagonal seems more common this has a slight impact on density less than 0.1 g/cm3 +# There does seem to be some dipscrepancy on the density depedning on source but it is less than .1 g/cm3 +# fullreference: VillarsSpringerMaterials_2022 "Ti2Be17 (Be17Ti2 hex) Crystal Structure: Datasheet from ``PAULING FILE Multinaries Edition -- 2022'' in SpringerMaterials https://materials.springer.com/isp/crystallographic/docs/sd_0451341 +# fullreference: ZalkinActaCryst_1964 Zalkin A., Sands D.E., Bedford R.G.: The beryllides of Ti, V, Cr, Zr, Nb, Mo, Hf, and Ta. Acta Crystallographica 14 (1961) 63-65 https://journals.iucr.org/paper?S0365110X64001906 +def Be17Ti2_mat(): + Be17Ti2 = Material() + Be17Ti2.from_atom_frac({40000000: 17, 220000000: 2}) + Be17Ti2.density = 2.41 + Be17Ti2 = Be17Ti2.expand_elements() + Be17Ti2.metadata["citation"] = "VillarsSpringerMaterials_2022" + return Be17Ti2 + + # reference: HernandezFusEngDes_2018 # F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 # https://doi.org/10.1016/j.fusengdes.2018.09.014 def Be12V_mat(): Be12V = Material() - Be12V.from_atom_frac({40000000:12,230000000:1}) + Be12V.from_atom_frac({40000000: 12, 230000000: 1}) Be12V.density = 2.39 - Be12V=Be12V.expand_elements() - Be12V.metadata['citation']='HernandezFusEngDes_2018' + Be12V = Be12V.expand_elements() + Be12V.metadata["citation"] = "HernandezFusEngDes_2018" return Be12V + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def Be13Ba_mat(): + Be13Ba = Material() + Be13Ba.from_atom_frac({40000000: 13, 560000000: 1}) + Be13Ba.density = 3.59 + Be13Ba = Be13Ba.expand_elements() + Be13Ba.metadata["citation"] = "HernandezFusEngDes_2018" + return Be13Ba + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def Be13Zr_mat(): + Be13Zr = Material() + Be13Zr.from_atom_frac({40000000: 13, 400000000: 1}) + Be13Zr.density = 2.73 + Be13Zr = Be13Zr.expand_elements() + Be13Zr.metadata["citation"] = "HernandezFusEngDes_2018" + return Be13Zr + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def Be12Cr_mat(): + Be12Cr = Material() + Be12Cr.from_atom_frac({40000000: 12, 240000000: 1}) + Be12Cr.density = 2.43 + Be12Cr = Be12Cr.expand_elements() + Be12Cr.metadata["citation"] = "HernandezFusEngDes_2018" + return Be12Cr + + +# fullreference: GaisinNuclearMaterialsEnergy_2023 Gaisin, Ramil, et al. “Beryllium Intermetallics: Industrial experience on development and manufacture.” Nuclear Materials and Energy, vol. 35, June 2023, p. 101444, https://doi.org/10.1016/j.nme.2023.101444. +def Be17Ta2_mat(): + Be17Ta2 = Material() + Be17Ta2.from_atom_frac({40000000: 17, 730000000: 2}) + Be17Ta2.density = 5.05 + Be17Ta2 = Be17Ta2.expand_elements() + Be17Ta2.metadata["citation"] = "GaisinNuclearMaterialsEnergy_2023" + return Be17Ta2 + + +# fullreference: vonBatchelderActaCryst_1957 F.W. von Batchelder and R.F. Raeuchle. The structure of a new series of m be12 compounds. Acta Crystallographica (1,1948-23,1967), 10:648–649, 1957. https://journals.iucr.org/paper?S0365110X5700225X +def Be12Ta_mat(): + Be12Ta = Material() + Be12Ta.from_atom_frac({40000000: 12, 730000000: 1}) + Be12Ta.density = 4.27 + Be12Ta = Be12Ta.expand_elements() + Be12Ta.metadata["citation"] = "vonBatchelderActaCryst_1957" + return Be12Ta + + +# reference: +# F.W. von Batchelder and R.F. Raeuchle. The structure of a new series of m be12 compounds. Acta Crystallographica (1,1948-23,1967), 10:648–649, 1957. +def Be12Fe_mat(): + Be12Fe = Material() + Be12Fe.from_atom_frac({40000000: 12, 260000000: 1}) + Be12Fe.density = 2.45 + Be12Fe = Be12Fe.expand_elements() + Be12Fe.metadata["citation"] = "vonBatchelderActaCryst_1957" + return Be12Fe + + +# Pb solid neutron multipliers + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def LaPb3_mat(): + LaPb3 = Material() + LaPb3.from_atom_frac({570000000: 1, 820000000: 3}) + LaPb3.density = 10.72 + LaPb3 = LaPb3.expand_elements() + LaPb3.metadata["citation"] = "HernandezFusEngDes_2018" + return LaPb3 + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def YPb3_mat(): + YPb3 = Material() + YPb3.from_atom_frac({390000000: 1, 820000000: 3}) + YPb3.density = 10.58 + YPb3 = YPb3.expand_elements() + YPb3.metadata["citation"] = "HernandezFusEngDes_2018" + return YPb3 + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def YPb2_mat(): + YPb2 = Material() + YPb2.from_atom_frac({390000000: 1, 820000000: 2}) + YPb2.density = 10.03 + YPb2 = YPb2.expand_elements() + YPb2.metadata["citation"] = "HernandezFusEngDes_2018" + return YPb2 + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def Zr5Pb4_mat(): + Zr5Pb4 = Material() + Zr5Pb4.from_atom_frac({400000000: 5, 820000000: 4}) + Zr5Pb4.density = 10.33 + Zr5Pb4 = Zr5Pb4.expand_elements() + Zr5Pb4.metadata["citation"] = "HernandezFusEngDes_2018" + return Zr5Pb4 + + +# reference: +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +def Zr5Pb3_mat(): + Zr5Pb3 = Material() + Zr5Pb3.from_atom_frac({400000000: 5, 820000000: 3}) + Zr5Pb3.density = 9.69 + Zr5Pb3 = Zr5Pb3.expand_elements() + Zr5Pb3.metadata["citation"] = "HernandezFusEngDes_2018" + return Zr5Pb3 + + # Li ceramics # reference: HernandezFusEngDes_2018 F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 https://doi.org/10.1016/j.fusengdes.2018.09.014 # F.A. Hernandez, et al., Fusion Engineering and Design, Volume 157, 2020, 111614 @@ -364,264 +668,403 @@ def Be12V_mat(): # ceramic breeders Li4SiO4 and Li2TiO3 at 60 wt. percent Li-6 EU-DEMO # note manufacturing may result in lower density of 80-90% of theoretical + def Li4SiO4nat_mat(): - Li4SiO4nat= Material() - Li4SiO4nat.from_atom_frac({30000000:4, 80000000:4, 140000000:1}) + Li4SiO4nat = Material() + Li4SiO4nat.from_atom_frac({30000000: 4, 80000000: 4, 140000000: 1}) Li4SiO4nat.density = 2.40 - Li4SiO4nat=Li4SiO4nat.expand_elements() - Li4SiO4nat.metadata['citation']='HernandezFusEngDes_2018' + Li4SiO4nat = Li4SiO4nat.expand_elements() + Li4SiO4nat.metadata["citation"] = "HernandezFusEngDes_2018" return Li4SiO4nat + def Li2TiO3nat_mat(): - Li2TiO3nat= Material() - Li2TiO3nat.from_atom_frac({30000000:2, 80000000:3, 220000000:1}) + Li2TiO3nat = Material() + Li2TiO3nat.from_atom_frac({30000000: 2, 80000000: 3, 220000000: 1}) Li2TiO3nat.density = 3.43 - Li2TiO3nat=Li2TiO3nat.expand_elements() - Li2TiO3nat.metadata['citation']='HernandezFusEngDes_2018' + Li2TiO3nat = Li2TiO3nat.expand_elements() + Li2TiO3nat.metadata["citation"] = "HernandezFusEngDes_2018" return Li2TiO3nat + def Li4SiO4Li60_mat(): - Li4SiO4Li60= Material() - li6enrichment=0.60 # weight fraction enrichment of Li-6 desired - liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) - Li4SiO4Li60.from_atom_frac({liXweightfraction:4, 80000000:4, 140000000:1}) + Li4SiO4Li60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li4SiO4Li60.from_atom_frac({liXweightfraction: 4, 80000000: 4, 140000000: 1}) Li4SiO4Li60.density = 2.40 - Li4SiO4Li60=Li4SiO4Li60.expand_elements() - Li4SiO4Li60.metadata['citation']='HernandezFusEngDes_2018' + Li4SiO4Li60 = Li4SiO4Li60.expand_elements() + Li4SiO4Li60.metadata["citation"] = "HernandezFusEngDes_2018" return Li4SiO4Li60 + def Li2TiO3Li60_mat(): - Li2TiO3Li60= Material() - li6enrichment=0.60 # weight fraction enrichment of Li-6 desired - liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) - Li2TiO3Li60.from_atom_frac({liXweightfraction:2, 80000000:3, 220000000:1}) - Li2TiO3Li60.density = 3.42 - Li2TiO3Li60=Li2TiO3Li60.expand_elements() - Li2TiO3Li60.metadata['citation']='HernandezFusEngDes_2018' + Li2TiO3Li60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li2TiO3Li60.from_atom_frac({liXweightfraction: 2, 80000000: 3, 220000000: 1}) + Li2TiO3Li60.density = 3.43 + Li2TiO3Li60 = Li2TiO3Li60.expand_elements() + Li2TiO3Li60.metadata["citation"] = "HernandezFusEngDes_2018" return Li2TiO3Li60 -# fullreference: SohalINLEXT-10-18297_2013 M. Sohal et al., "Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties", INL/EXT-10-18297, June 2013. https://inldigitallibrary.inl.gov/sites/STI/STI/5698704.pdf + +def Li4TiO4nat_mat(): + Li4TiO4nat = Material() + Li4TiO4nat.from_atom_frac({30000000: 4, 80000000: 4, 220000000: 1}) + Li4TiO4nat.density = 2.57 + Li4TiO4nat = Li4TiO4nat.expand_elements() + Li4TiO4nat.metadata["citation"] = "HernandezFusEngDes_2018" + return Li4TiO4nat + + +def Li4TiO4Li60_mat(): + Li4TiO4Li60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li4TiO4Li60.from_atom_frac({liXweightfraction: 4, 80000000: 4, 220000000: 1}) + Li4TiO4Li60.density = 2.57 + Li4TiO4Li60 = Li4TiO4Li60.expand_elements() + Li4TiO4Li60.metadata["citation"] = "HernandezFusEngDes_2018" + return Li4TiO4Li60 + + +def Li8PbO6nat_mat(): + Li8PbO6nat = Material() + Li8PbO6nat.from_atom_frac({30000000: 8, 80000000: 6, 820000000: 1}) + Li8PbO6nat.density = 4.28 # In VanderLaanCeramicBreederMaterials_2016 4.24 g/cm3 + Li8PbO6nat = Li8PbO6nat.expand_elements() + Li8PbO6nat.metadata["citation"] = "HernandezFusEngDes_2018" + return Li8PbO6nat + + +def Li8PbO6Li60_mat(): + Li8PbO6Li60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li8PbO6Li60.from_atom_frac({liXweightfraction: 8, 80000000: 6, 820000000: 1}) + Li8PbO6Li60.density = 4.28 + Li8PbO6Li60 = Li8PbO6Li60.expand_elements() + Li8PbO6Li60.metadata["citation"] = "HernandezFusEngDes_2018" + return Li8PbO6Li60 + + +def Li8ZrO6nat_mat(): + Li8ZrO6nat = Material() + Li8ZrO6nat.from_atom_frac({30000000: 8, 80000000: 6, 400000000: 1}) + Li8ZrO6nat.density = 2.98 # In VanderLaanCeramicBreederMaterials_2016 3.01 g/cm3 + Li8ZrO6nat = Li8ZrO6nat.expand_elements() + Li8ZrO6nat.metadata["citation"] = "HernandezFusEngDes_2018" + return Li8ZrO6nat + + +def Li8ZrO6Li60_mat(): + Li8ZrO6Li60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li8ZrO6Li60.from_atom_frac({liXweightfraction: 8, 80000000: 6, 400000000: 1}) + Li8ZrO6Li60.density = 2.98 + Li8ZrO6Li60 = Li8ZrO6Li60.expand_elements() + Li8ZrO6Li60.metadata["citation"] = "HernandezFusEngDes_2018" + return Li8ZrO6Li60 + + +# fullreference: VanderLaanCeramicBreederMaterials_2016 Van Der Laan, J., Reimann, J., & Fedorov, A. (2016). Ceramic Breeder Materials. +# In Elsevier eBooks (pp. 114–175) https://doi.org/10.1016/b978-0-12-803581-8.00733-5 +def Li2Onat_mat(): + Li2Onat = Material() + Li2Onat.from_atom_frac({30000000: 2, 80000000: 1}) + Li2Onat.density = 2.01 + Li2Onat = Li2Onat.expand_elements() + Li2Onat.metadata["citation"] = "VanderLaanCeramicBreederMaterials_2016" + return Li2Onat + + +def Li2OLi60_mat(): + Li2OLi60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li2OLi60.from_atom_frac({liXweightfraction: 2, 80000000: 1}) + Li2OLi60.density = 2.01 + Li2OLi60 = Li2OLi60.expand_elements() + Li2OLi60.metadata["citation"] = "VanderLaanCeramicBreederMaterials_2016" + return Li2OLi60 + + +# fullreference: SohalINLEXT-10-18297_2013 M. Sohal et al., "Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties", INL/EXT-10-18297, June 2013. +# https://inldigitallibrary.inl.gov/sites/STI/STI/5698704.pdf def FlibeNat_mat(): - FlibeNat=Material() - FlibeNat.from_atom_frac({30000000:2,40000000:1,90000000:4}) - FlibeNat.density=1.94 - FlibeNat=FlibeNat.expand_elements() - FlibeNat.metadata['citation']='SohalINLEXT-10-18297_2013' + FlibeNat = Material() + FlibeNat.from_atom_frac({30000000: 2, 40000000: 1, 90000000: 4}) + FlibeNat.density = 1.94 + FlibeNat = FlibeNat.expand_elements() + FlibeNat.metadata["citation"] = "SohalINLEXT-10-18297_2013" return FlibeNat + # reference: SohalINLEXT-10-18297_2013 M. Sohal et al., "Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties", INL/EXT-10-18297, June 2013. https://inldigitallibrary.inl.gov/sites/STI/STI/5698704.pdf def FlibeLi60_mat(): - FlibeLi60=Material() - li6enrichment=0.60 # weight fraction enrichment of Li-6 desired - liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) - FlibeLi60.from_atom_frac({liXweightfraction:2,40000000:1,90000000:4}) - FlibeLi60.density=1.94 - FlibeLi60=FlibeLi60.expand_elements() - FlibeLi60.metadata['citation']='SohalINLEXT-10-18297_2013' + FlibeLi60 = Material() + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + FlibeLi60.from_atom_frac({liXweightfraction: 2, 40000000: 1, 90000000: 4}) + FlibeLi60.density = 1.94 + FlibeLi60 = FlibeLi60.expand_elements() + FlibeLi60.metadata["citation"] = "SohalINLEXT-10-18297_2013" return FlibeLi60 + # reference: pnnl-15870rev1 at STP -def LiNat_mat() : - nucvec = {30000000:1.0} +def LiNat_mat(): + nucvec = {30000000: 1.0} LiNat = Material(nucvec) - LiNat.density = 0.534 # at STP - LiNat=LiNat.expand_elements() - LiNat.metadata['citation']='pnnl-15870rev1' + LiNat.density = 0.534 # at STP + LiNat = LiNat.expand_elements() + LiNat.metadata["citation"] = "pnnl-15870rev1" return LiNat + # reference: BohmFusSciTec_2019 rho=0.485 g/cm3 at T=500 C -def LiNatT500_mat() : - nucvec = {30000000:1.0} +def LiNatT500_mat(): + nucvec = {30000000: 1.0} LiNatT500 = Material(nucvec) - LiNatT500.density = 0.485 # at T=500 C - LiNatT500=LiNatT500.expand_elements() - LiNatT500.metadata['citation']='BohmFusSciTec_2019' + LiNatT500.density = 0.485 # at T=500 C + LiNatT500 = LiNatT500.expand_elements() + LiNatT500.metadata["citation"] = "BohmFusSciTec_2019" return LiNatT500 + # reference: pnnl-15870rev1 -def Li60_mat() : +def Li60_mat(): Li60 = Material() - li6enrichment=0.60 # weight fraction enrichment of Li-6 desired - liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) - Li60.from_atom_frac({liXweightfraction:1}) - Li60.density = 0.534 # at STP - Li60=Li60.expand_elements() - Li60.metadata['citation']='pnnl-15870rev1' + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li60.from_atom_frac({liXweightfraction: 1}) + Li60.density = 0.534 # at STP + Li60 = Li60.expand_elements() + Li60.metadata["citation"] = "pnnl-15870rev1" return Li60 + # reference: BohmFusSciTec_2019 rho=0.485 g/cm3 at T=500 C -def Li60T500_mat() : +def Li60T500_mat(): Li60T500 = Material() - li6enrichment=0.60 # weight fraction enrichment of Li-6 desired - liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) - Li60T500.from_atom_frac({liXweightfraction:1}) - Li60T500.density = 0.485 # at T=500 C - Li60T500=Li60T500.expand_elements() - Li60T500.metadata['citation']='BohmFusSciTec_2019' + li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired + liXweightfraction = Material({"Li6": li6enrichment, "Li7": (1.0 - li6enrichment)}) + Li60T500.from_atom_frac({liXweightfraction: 1}) + Li60T500.density = 0.485 # at T=500 C + Li60T500 = Li60T500.expand_elements() + Li60T500.metadata["citation"] = "BohmFusSciTec_2019" return Li60T500 + # reference: pnnl-15870rev1 -def Mo_mat() : +def Mo_mat(): nucvec = {420000000: 100.0} Mo = Material(nucvec=nucvec) Mo.density = 10.22 - Mo=Mo.expand_elements() - Mo.metadata['citation']='pnnl-15870rev1' + Mo = Mo.expand_elements() + Mo.metadata["citation"] = "pnnl-15870rev1" return Mo + # reference: pnnl-15870rev1 -def Aluminum6061_mat() : - nucvec = {120000000:1.0, 130000000:97.2, 140000000:0.6, 220000000:0.088, 240000000:0.195, 250000000:0.088, 260000000:0.4090, 290000000:0.275, 300000000:0.146} +def Aluminum6061_mat(): + nucvec = { + 120000000: 1.0, + 130000000: 97.2, + 140000000: 0.6, + 220000000: 0.088, + 240000000: 0.195, + 250000000: 0.088, + 260000000: 0.4090, + 290000000: 0.275, + 300000000: 0.146, + } Aluminum6061 = Material(nucvec) Aluminum6061.density = 2.70 - Aluminum6061=Aluminum6061.expand_elements() - Aluminum6061.metadata['citation']='pnnl-15870rev1' + Aluminum6061 = Aluminum6061.expand_elements() + Aluminum6061.metadata["citation"] = "pnnl-15870rev1" return Aluminum6061 + # reference: pnnl-15870rev1 -def OilTexasCrude_mat() : - nucvec = {10000000:12.3246, 60000000:85.2204, 70000000:0.7014, 160000000:1.7535} +def OilTexasCrude_mat(): + nucvec = {10000000: 12.3246, 60000000: 85.2204, 70000000: 0.7014, 160000000: 1.7535} OilTexasCrude = Material(nucvec) OilTexasCrude.density = 0.875 - OilTexasCrude=OilTexasCrude.expand_elements() - OilTexasCrude.metadata['citation']='pnnl-15870rev1' + OilTexasCrude = OilTexasCrude.expand_elements() + OilTexasCrude.metadata["citation"] = "pnnl-15870rev1" return OilTexasCrude + # reference: pnnl-15870rev1 def EthyleneGlycol_mat(): EthyleneGlycol = Material() - EthyleneGlycol.from_atom_frac({10000000:6, 60000000:2, 80000000:2}) + EthyleneGlycol.from_atom_frac({10000000: 6, 60000000: 2, 80000000: 2}) EthyleneGlycol.density = 1.114 - EthyleneGlycol=EthyleneGlycol.expand_elements() - EthyleneGlycol.metadata['citation']='pnnl-15870rev1' + EthyleneGlycol = EthyleneGlycol.expand_elements() + EthyleneGlycol.metadata["citation"] = "pnnl-15870rev1" return EthyleneGlycol + # reference: pnnl-15870rev1 def AluminumOxide_mat(): AluminumOxide = Material() - AluminumOxide.from_atom_frac({80000000:3, 130000000:2}) + AluminumOxide.from_atom_frac({80000000: 3, 130000000: 2}) AluminumOxide.density = 3.97 - AluminumOxide=AluminumOxide.expand_elements() - AluminumOxide.metadata['citation']='pnnl-15870rev1' + AluminumOxide = AluminumOxide.expand_elements() + AluminumOxide.metadata["citation"] = "pnnl-15870rev1" return AluminumOxide + # fullreference: GrossbeckJNM_1998 M.L. Grossbeck et al.,"Analysis of V-Cr-Ti alloys in terms of activation of impurities", Journal of Nuclear Materials, vol. 258-263, page 1778-1783 1998. https://doi.org/10.1016/S0022-3115(98)00228-1 -# fullreference: ARIES_PropertiesArchive http://qedfusion.org/LIB/PROPS/ +# fullreference: ARIES_PropertiesArchive http://qedfusion.org/LIB/PROPS/ # fullreference: MetalsHandbook_1979 Metals Handbook, Ninth Edition, Vol. 2: "Properties and SelectionNonferrous Alloys and Pure Metals," ASM, Metals Park OH (1979) -def V4Cr4Ti_mat() : - nucvec = {220000000: 4.0,230000000: 92.0, 240000000: 4.0} +def V4Cr4Ti_mat(): + nucvec = {220000000: 4.0, 230000000: 92.0, 240000000: 4.0} V4Cr4Ti = Material(nucvec) - V4Cr4Ti.density = 6.05 # room temperature - V4Cr4Ti=V4Cr4Ti.expand_elements() - V4Cr4Ti.metadata['citation']='GrossbeckJNM_1998 and density ARIES_PropertiesArchive and MetalsHandbook_1979' + V4Cr4Ti.density = 6.05 # room temperature + V4Cr4Ti = V4Cr4Ti.expand_elements() + V4Cr4Ti.metadata["citation"] = ( + "GrossbeckJNM_1998 and density ARIES_PropertiesArchive and MetalsHandbook_1979" + ) return V4Cr4Ti + def ZrH2_mat(): ZrH2 = Material() - ZrH2.from_atom_frac({10000000: 2,400000000: 1}) - ZrH2.density = 5.61 #this is at room temperature - ZrH2=ZrH2.expand_elements() - ZrH2.metadata['citation']='pnnl-15870rev1' + ZrH2.from_atom_frac({10000000: 2, 400000000: 1}) + ZrH2.density = 5.61 # this is at room temperature# ceramic breeders Li4SiO4 and Li2TiO3 at 60 wt. percent Li-6 EU-DEMO + ZrH2 = ZrH2.expand_elements() + ZrH2.metadata["citation"] = "pnnl-15870rev1" return ZrH2 -# -def Inconel718_mat() : - nucvec = { 50000000: 0.0050, - 60000000: 0.0730, - 130000000: 0.5000, - 140000000: 0.3180, - 150000000: 0.0140, - 160000000: 0.0140, - 220000000: 0.9000, - 240000000: 19.0000, - 250000000: 0.3180, - 260000000: 17.0000, - 280000000: 52.5000, - 270000000: 0.9100, - 290000000: 0.2730, - 410000000: 5.1250, - 420000000: 3.0500} + +# +def Inconel718_mat(): + nucvec = { + 50000000: 0.0050, + 60000000: 0.0730, + 130000000: 0.5000, + 140000000: 0.3180, + 150000000: 0.0140, + 160000000: 0.0140, + 220000000: 0.9000, + 240000000: 19.0000, + 250000000: 0.3180, + 260000000: 17.0000, + 280000000: 52.5000, + 270000000: 0.9100, + 290000000: 0.2730, + 410000000: 5.1250, + 420000000: 3.0500, + } Inconel718 = Material(nucvec) - Inconel718.density = 8.19 # room temperature - Inconel718=Inconel718.expand_elements() - Inconel718.metadata['citation']='pnnl-15870rev1' + Inconel718.density = 8.19 # room temperature + Inconel718 = Inconel718.expand_elements() + Inconel718.metadata["citation"] = "pnnl-15870rev1" return Inconel718 + # -------------------------------------------------------- def main(): # create material library object mat_lib = MaterialLibrary() - print( "\n Creating Pure Fusion Materials...") + print("\n Creating Pure Fusion Materials...") # # get material definition - mat_lib['MF82H']= MF82H_mat() - mat_lib['HT9']= HT9_mat() - mat_lib['EUROFER97']= EUROFER97_mat() - mat_lib['BMF82H']= BMF82H_mat() - mat_lib['WC'] = WC_mat() - mat_lib['Water']= Water_mat() - mat_lib['Pb157Li90']= Pb157Li90_mat() - mat_lib['SiC']= SiC_mat() - mat_lib['SS316LN']= SS316LN_mat() - mat_lib['SS316LNIG']= SS316LNIG_mat() - mat_lib['SS316L']= SS316L_mat() - mat_lib['Eins']=Eins_mat() - mat_lib['JK2LBSteel']=JK2LBSteel_mat() - mat_lib['TernaryNb3Sn']=TernaryNb3Sn_mat() - mat_lib['LHe']= LHe_mat() - mat_lib['Cr3FS']=Cr3FS_mat() - mat_lib['ODS125Y']= ODS125Y_mat() - mat_lib['D2O']= D2O_mat() - mat_lib['HeNIST']= HeNIST_mat() - mat_lib['HeT410P1']= HeT410P1_mat() - mat_lib['HeT410P80']= HeT410P80_mat() - mat_lib['AirSTP']= AirSTP_mat() - mat_lib['Concrete']= Concrete_mat() - mat_lib['W']= W_mat() - mat_lib['Fe']= Fe_mat() - mat_lib['Na']= Na_mat() - mat_lib['C']= C_mat() - mat_lib['Si']= Si_mat() - mat_lib['Cu']=Cu_mat() - mat_lib['Sn']=Sn_mat() - mat_lib['Ta']=Ta_mat() - mat_lib['Pb']=Pb_mat() - mat_lib['Be']=Be_mat() - mat_lib['Be12Ti']=Be12Ti_mat() - mat_lib['Be12V']=Be12V_mat() - mat_lib['Li4SiO4nat']=Li4SiO4nat_mat() - mat_lib['Li2TiO3nat']=Li2TiO3nat_mat() - mat_lib['Li4SiO4Li60']=Li4SiO4Li60_mat() - mat_lib['Li2TiO3Li60']=Li2TiO3Li60_mat() - mat_lib['FlibeNat']=FlibeNat_mat() - mat_lib['FlibeLi60']=FlibeLi60_mat() - mat_lib['LiNat']=LiNat_mat() - mat_lib['LiNatT500']=LiNatT500_mat() - mat_lib['Li60']=Li60_mat() - mat_lib['Li60T500']=Li60T500_mat() -# - mat_lib['Mo']=Mo_mat() - mat_lib['Aluminum6061']=Aluminum6061_mat() - mat_lib['OilTexasCrude']=OilTexasCrude_mat() - mat_lib['EthyleneGlycol'] = EthyleneGlycol_mat() - mat_lib['AluminumOxide'] = AluminumOxide_mat() - mat_lib['V4Cr4Ti']= V4Cr4Ti_mat() - mat_lib['ZrH2']= ZrH2_mat() - mat_lib['Inconel718']= Inconel718_mat() - + mat_lib["MF82H"] = MF82H_mat() + mat_lib["HT9"] = HT9_mat() + mat_lib["EUROFER97"] = EUROFER97_mat() + mat_lib["BMF82H"] = BMF82H_mat() + mat_lib["WC"] = WC_mat() + mat_lib["Water"] = Water_mat() + mat_lib["Pb157Li90"] = Pb157Li90_mat() + mat_lib["SiC"] = SiC_mat() + mat_lib["SS316LN"] = SS316LN_mat() + mat_lib["SS316LNIG"] = SS316LNIG_mat() + mat_lib["SS316L"] = SS316L_mat() + mat_lib["Eins"] = Eins_mat() + mat_lib["JK2LBSteel"] = JK2LBSteel_mat() + mat_lib["TernaryNb3Sn"] = TernaryNb3Sn_mat() + mat_lib["LHe"] = LHe_mat() + mat_lib["Cr3FS"] = Cr3FS_mat() + mat_lib["ODS125Y"] = ODS125Y_mat() + mat_lib["D2O"] = D2O_mat() + mat_lib["HeNIST"] = HeNIST_mat() + mat_lib["HeT410P1"] = HeT410P1_mat() + mat_lib["HeT410P80"] = HeT410P80_mat() + mat_lib["AirSTP"] = AirSTP_mat() + mat_lib["Concrete"] = Concrete_mat() + mat_lib["W"] = W_mat() + mat_lib["Fe"] = Fe_mat() + mat_lib["Na"] = Na_mat() + mat_lib["C"] = C_mat() + mat_lib["Si"] = Si_mat() + mat_lib["Cu"] = Cu_mat() + mat_lib["Sn"] = Sn_mat() + mat_lib["Ta"] = Ta_mat() + mat_lib["Pb"] = Pb_mat() + mat_lib["Be"] = Be_mat() + mat_lib["Be12Ti"] = Be12Ti_mat() + mat_lib["Be17Ti2"] = Be17Ti2_mat() + mat_lib["Be12V"] = Be12V_mat() + mat_lib["Be13Ba"] = Be13Ba_mat() + mat_lib["Be13Zr"] = Be13Zr_mat() + mat_lib["Be12Cr"] = Be12Cr_mat() + mat_lib["Be17Ta2"] = Be17Ta2_mat() + mat_lib["Be12Ta"] = Be12Ta_mat() + mat_lib["Be12Fe"] = Be12Fe_mat() + mat_lib["LaPb3"] = LaPb3_mat() + mat_lib["YPb3"] = YPb3_mat() + mat_lib["YPb2"] = YPb2_mat() + mat_lib["Zr5Pb4"] = Zr5Pb4_mat() + mat_lib["Zr5Pb3"] = Zr5Pb3_mat() + mat_lib["Li4SiO4nat"] = Li4SiO4nat_mat() + mat_lib["Li2TiO3nat"] = Li2TiO3nat_mat() + mat_lib["Li4SiO4Li60"] = Li4SiO4Li60_mat() + mat_lib["Li2TiO3Li60"] = Li2TiO3Li60_mat() + mat_lib["Li4TiO4nat"] = Li4TiO4nat_mat() + mat_lib["Li4TiO4Li60"] = Li4TiO4Li60_mat() + mat_lib["Li8PbO6nat"] = Li8PbO6nat_mat() + mat_lib["Li8PbO6Li60"] = Li8PbO6Li60_mat() + mat_lib["Li8ZrO6nat"] = Li8ZrO6nat_mat() + mat_lib["Li8ZrO6Li60"] = Li8ZrO6Li60_mat() + mat_lib["Li2Onat"] = Li2Onat_mat() + mat_lib["Li2OLi60"] = Li2OLi60_mat() + mat_lib["FlibeNat"] = FlibeNat_mat() + mat_lib["FlibeLi60"] = FlibeLi60_mat() + mat_lib["LiNat"] = LiNat_mat() + mat_lib["LiNatT500"] = LiNatT500_mat() + mat_lib["Li60"] = Li60_mat() + mat_lib["Li60T500"] = Li60T500_mat() + # + mat_lib["Mo"] = Mo_mat() + mat_lib["Aluminum6061"] = Aluminum6061_mat() + mat_lib["OilTexasCrude"] = OilTexasCrude_mat() + mat_lib["EthyleneGlycol"] = EthyleneGlycol_mat() + mat_lib["AluminumOxide"] = AluminumOxide_mat() + mat_lib["V4Cr4Ti"] = V4Cr4Ti_mat() + mat_lib["ZrH2"] = ZrH2_mat() + mat_lib["Inconel718"] = Inconel718_mat() + # remove lib - try: + try: os.remove("PureFusionMaterials_libv1.h5") - except: - pass - + os.remove("PureFusionMaterials_libv1.xml") + except: + pass + # write fnsf1d material library - mat_lib.write_hdf5("PureFusionMaterials_libv1.h5") # don't set datapath,nucpath...will be pyne default values + mat_lib.write_hdf5( + "PureFusionMaterials_libv1.h5" + ) # don't set datapath,nucpath...will be pyne default values # change datapath to be able to read with older version of uwuw_preproc - #mat_lib.write_hdf5("PureFusionMaterials_libv1_old.h5",datapath='/materials', nucpath='/nucid') - + mat_lib.write_openmc("PureFusionMaterials_libv1.xml") + # mat_lib.write_hdf5("PureFusionMaterials_libv1_old.h5",datapath='/materials', nucpath='/nucid') print("All done!") - - + + if __name__ == "__main__": main() diff --git a/pureMaterials/mixedPureFusionMaterials_libv1.h5 b/pureMaterials/mixedPureFusionMaterials_libv1.h5 deleted file mode 100644 index d84a3eb..0000000 Binary files a/pureMaterials/mixedPureFusionMaterials_libv1.h5 and /dev/null differ