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lattice_params.db
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26 lines (25 loc) · 5.81 KB
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#Format of this file: identifier, min concentration, max concentration, min T, max T,
# and then the parameters in the following order:
# x3 conc^3 + x2 conc^2 + x1 conc + y3 T^3 + y2 T^2 + y1 T + xy conc*T + xy2 conc*T^2 + x2y conc^2*T + z0
# Note that this does not validate melting temperatures well!!!
# Also note: concentrations are given with reference to the 'impurity' element: Mo, Xe, Pu currently.
uo2_basak 0 0 0 3300.0 0 0 0 -1.09635140980234E-12 1.26117007728895E-08 4.59010632488993E-05 0 0 0 5.4553938846699
gamma_u_mo_adp 0 0.99 300.0 1600.0 -0.26926741364128504 0.5205827368374338 -0.6256085297588216 7.002631931792189e-12 -1.2450516380637237e-10 -6.225292896356514e-06 0.00012194156302894025 -2.6181996466118817e-08 -6.270960721923038e-05 3.5180757246925625
gamma_u_mo_ternary_eam 0 0.99 300.0 1600.0 -0.19487182511323403 0.5241386565406262 -0.7274441854931294 -1.0534159858327927e-12 1.4083958469725705e-08 -1.9316561272759284e-05 9.597253713571362e-05 -8.144635318798426e-09 -6.670402534287133e-05 3.5472719580400724
gamma_u_meam 0 0 1000.0 1400.0 0 0 0 7.2102511402869736e-12 -2.6326751752332045e-08 7.843658634759406e-05 0 0 0 3.45595185471821
gamma_u_eam 0 0 850.0 1400.0 0 0 0 -4.245608435892772e-12 2.961145805811061e-08 -2.9160725195987143e-05 0 0 0 3.4985943810793594
gamma_u_xe_ternary_eam 0 0.05 200.0 1800.0 114.58382495411182 -7.964012864063883 0.5492641411188331 4.6035831455924055e-12 -2.180587571683956e-09 -4.100363792559394e-06 -0.0007658251067783366 6.878619878647842e-07 0.031000820676719946 3.5428966414671983
CeO2_core_only_Gotte 0 0 0.0 2700.0 0 0 0 -1.6441068107781682e-13 2.3786277120968102e-09 4.128180071437636e-05 0 0 0 5.406708286806091
CeO2_core_shell_Gotte 0 0 0.0 2700.0 0 0 0 -4.335193046364721e-14 1.8439033159884879e-09 4.478563156052909e-05 0 0 0 5.40671380332679
CeO2_core_only_Minervini 0 0 0.0 2700.0 0 0 0 3.3489479959728427e-14 1.9909591013974146e-09 3.2436741918565584e-05 0 0 0 5.410108333007369
CeO2_core_shell_Minervini 0 0 0.0 2700.0 0 0 0 6.522360105097247e-14 2.0894169446505372e-09 2.6957573106704176e-05 0 0 0 5.410208414776156
AmO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 1.5559639043529774e-12 3.9534012884032045e-09 5.076671350448343e-05 0 0 0 5.359565430969729
CeO2_EAM_CRG 0 0 0.0 3850.0 0 0 0 1.0463045752314524e-12 5.4355424737929946e-09 5.0381423255237124e-05 0 0 0 5.397125281825937
CmO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 2.3846958283169924e-12 1.3426209253398115e-09 5.044411321572369e-05 0 0 0 5.347177279171947
NpO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 1.2065708970985147e-12 3.661381985981342e-09 4.811204094348023e-05 0 0 0 5.417942143551562
PuO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 2.378612646606381e-12 2.8498304824074384e-09 5.083626697413461e-05 0 0 0 5.379911633648447
ThO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 1.9405073773457553e-12 9.899680349813581e-10 4.8799817040009845e-05 0 0 0 5.580116448981621
UO2_EAM_CRG 0 0 0.0 3800.0 0 0 0 2.8481834272636303e-12 1.1613602585037762e-09 5.2608266628806106e-05 0 0 0 5.453212456127651
UO2_Xe_CRG 0 0.015 0.0 3050.0 -0.0031926549881627687 0.006596870851792115 0.0049284057092579886 2.6021843936350373e-12 3.3571148715844845e-09 4.990120506105678e-05 2.994201939647981e-06 -9.438505785450444e-10 8.1726157337571e-07 5.454103496029815
UO2_Xe_Geng 0 0.015 0.0 3300.0 -0.000407116337994456 0.0007242104933593625 0.011321930454440507 -6.828221238829043e-13 1.0517436096615115e-08 4.908156825437883e-05 5.470349001229549e-07 -7.033690991338972e-10 4.9206748362236e-07 5.4546942663147275
UPuO2_CRG 0 1.0 0.0 3475.0 -0.004518052599958484 -0.009649341851805156 -0.07711012582401505 -2.9122523329981983e-12 2.5032541291376686e-08 2.8102801433999676e-05 1.2546997232566059e-05 -6.893714773723522e-09 8.508724393033634e-06 5.468711617960212