# # LEWIS (part 2 of 3) - library of potentials for GULP # # from G.V.Lewis and C.R.A.Catlow 1985 # reference J.Phys.C Solid State Phys. 18 1149-1161 1985 # # Note that there are four sets of potentials. # The fitting procedure used differs for each set. # All potential parameters are empirical. # Set 1 combines two sets given by authors. # Sets 2 and 3 DO NOT have a common oxide core-shell potential! # 0 => octahedral as oppose to tetrahedral environment # when parameters for both exist # # second set species Mg20 core 0.000 Mg20 shel 2.000 Mg2 core 0.000 Mg2 shel 2.000 O1 core 0.000 O1 shel -2.000 Ca2 core 0.740 Ca2 shel 1.260 O2 core 0.820 O2 shel -2.820 Sr2 core 0.670 Sr2 shel 1.330 O3 core 1.510 O3 shel -3.510 Ba2 core 0.540 Ba2 shel 1.460 O4 core 2.840 O4 shel -4.840 Mn2 core -1.000 Mn2 shel 3.000 O5 core 0.300 O5 shel -2.300 Fe20 core 0.000 Fe20 shel 2.000 Fe2 core 0.000 Fe2 shel 2.000 O6 core 0.150 O6 shel -2.150 Co20 core 0.000 Co20 shel 2.000 Co2 core 0.000 Co2 shel 2.000 O7 core 0.060 O7 shel -2.060 Ni20 core 0.000 Ni20 shel 2.000 Ni2 core 0.000 Ni2 shel 2.000 O8 core 0.000 O8 shel -2.000 Zn2 core -0.050 Zn2 shel 2.050 O9 core 0.000 O9 shel -2.000 Al30 core 0.000 Al30 shel 3.000 Al3 core 0.000 Al3 shel 3.000 Ti3 core 1.770 Ti3 shel 1.230 V3 core 1.660 V3 shel 1.340 Cr30 core 2.030 Cr30 shel 0.970 Cr3 core 2.030 Cr3 shel 0.970 Fe30 core -1.970 Fe30 shel 4.970 Fe3 core -1.970 Fe3 shel 4.970 O10 core 0.210 O10 shel -2.210 Ge4 core -0.880 Ge4 shel 4.880 O11 core 0.090 O11 shel -2.090 Sn4 core 0.010 Sn4 shel 3.990 O12 core 1.000 O12 shel -3.000 Ti4 core 1.110 Ti4 shel 2.890 O13 core 0.530 O13 shel -2.530 Ce4 core -1.850 Ce4 shel 5.850 O14 core 0.670 O14 shel -2.670 U4 core -2.440 U4 shel 6.440 O15 core 0.700 O15 shel -2.700 Th4 core -3.280 Th4 shel 7.280 O16 core 0.400 O16 shel -2.400 buckingham Mg20 shel O1 shel 821.6 0.3242 0.0 0.0 6.0 Mg2 shel O1 shel 710.5 0.3242 0.0 0.0 6.0 Ca2 shel O2 shel 1228.9 0.3372 0.0 0.0 6.0 Sr2 shel O3 shel 1400.0 0.3500 0.0 0.0 6.0 Ba2 shel O4 shel 931.7 0.3949 0.0 0.0 6.0 Mn2 shel O5 shel 715.8 0.3464 0.0 0.0 6.0 Fe20 shel O6 shel 694.1 0.3399 0.0 0.0 6.0 Fe2 shel O6 shel 599.4 0.3399 0.0 0.0 6.0 Co20 shel O7 shel 696.3 0.3362 0.0 0.0 6.0 Co2 shel O7 shel 600.9 0.3362 0.0 0.0 6.0 Ni20 shel O8 shel 683.5 0.3332 0.0 0.0 6.0 Ni2 shel O8 shel 593.9 0.3332 0.0 0.0 6.0 Zn2 shel O9 shel 499.6 0.3595 0.0 0.0 6.0 Al30 shel O10 shel 1114.9 0.3118 0.0 0.0 6.0 Al3 shel O10 shel 1012.6 0.3118 0.0 0.0 6.0 Ti3 shel O10 shel 1715.7 0.3069 0.0 0.0 6.0 V3 shel O10 shel 1790.2 0.3061 0.0 0.0 6.0 Cr30 shel O10 shel 1734.1 0.3010 0.0 0.0 6.0 Cr3 shel O10 shel 1526.4 0.3010 0.0 0.0 6.0 Fe30 shel O10 shel 1102.4 0.3299 0.0 0.0 6.0 Fe3 shel O10 shel 876.6 0.3299 0.0 0.0 6.0 Ge4 shel O11 shel 1035.5 0.3464 0.0 0.0 6.0 Sn4 shel O12 shel 938.7 0.3813 0.0 0.0 6.0 Ti4 shel O13 shel 754.2 0.3879 0.0 0.0 6.0 Ce4 shel O14 shel 1013.6 0.3949 0.0 0.0 6.0 U4 shel O15 shel 1055.5 0.3949 0.0 0.0 6.0 Th4 shel O16 shel 1147.7 0.3949 0.0 0.0 6.0 O shel O shel 22764.3 0.1490 C 0.0 6.0 # O - O from Catlow 1977 Proc R Soc A 353 533 # And C for O15 is 20.37 for nn and 112.2 for nnn # For each material C should be scaled by polarisabilities # spring Mg20 99999.0 Mg2 99999.0 O1 15.74 Ca2 34.00 O2 27.45 Sr2 21.53 O3 39.56 Ba2 14.74 O4 70.39 Mn2 81.20 O5 19.73 Fe20 10.92 Fe2 10.92 O6 17.75 Co20 10.74 Co2 10.74 O7 16.52 Ni20 8.77 Ni2 8.77 O8 15.78 Zn2 10.28 O9 15.52 Al30 99999.0 Al3 99999.0 Ti3 43.97 V3 36.27 Cr30 67.00 Cr3 67.00 Fe30 304.70 Fe3 304.70 O10 27.29 Ge4 317.20 O11 61.50 Sn4 191.50 O12 117.80 Ti4 37.30 O13 86.40 Ce4 116.00 O14 51.00 U4 129.00 O15 51.60 Th4 193.10 O16 39.00 # for other sets see Lewis 1985 a and c