diff --git a/potentials/MoCoNiVFeAlCr_2nn.meam b/potentials/MoCoNiVFeAlCr_2nn.meam new file mode 100644 index 0000000000..14d49404f9 --- /dev/null +++ b/potentials/MoCoNiVFeAlCr_2nn.meam @@ -0,0 +1,918 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +rc = 4.8 +delr = 0.1 +augt1 = 0 +erose_form = 2 +ialloy = 2 +zbl(1,1) = 0 +nn2(1,1) = 1 +rho0(1) = 1.000 +Ec(1,1) = 6.810 +re(1,1) = 2.7250 +alpha(1,1) = 5.83817808 +repuls(1,1) = 0.00 +attrac(1,1) = 0.00 +Cmin(1,1,1) = 0.82 +Cmax(1,1,1) = 2.50 +zbl(2,2) = 0 +nn2(2,2) = 1 +rho0(2) = 1.000 +Ec(2,2) = 4.410 +re(2,2) = 2.5000 +alpha(2,2) = 5.23561475 +repuls(2,2) = 0.00 +attrac(2,2) = 0.00 +Cmin(2,2,2) = 0.49 +Cmax(2,2,2) = 2.00 +zbl(3,3) = 0 +nn2(3,3) = 1 +rho0(3) = 1.000 +Ec(3,3) = 4.450 +re(3,3) = 2.4900 +alpha(3,3) = 5.08421758 +repuls(3,3) = 0.05 +attrac(3,3) = 0.05 +Cmin(3,3,3) = 0.81 +Cmax(3,3,3) = 2.80 +zbl(4,4) = 0 +nn2(4,4) = 1 +rho0(4) = 1.000 +Ec(4,4) = 5.300 +re(4,4) = 2.6250 +alpha(4,4) = 4.81370392 +repuls(4,4) = 0.00 +attrac(4,4) = 0.00 +Cmin(4,4,4) = 0.49 +Cmax(4,4,4) = 2.80 +zbl(5,5) = 0 +nn2(5,5) = 1 +rho0(5) = 1.000 +Ec(5,5) = 4.290 +re(5,5) = 2.4800 +alpha(5,5) = 5.15716154 +repuls(5,5) = 0.05 +attrac(5,5) = 0.05 +Cmin(5,5,5) = 0.36 +Cmax(5,5,5) = 2.80 +zbl(6,6) = 0 +nn2(6,6) = 1 +rho0(6) = 1.000 +Ec(6,6) = 3.360 +re(6,6) = 2.8600 +alpha(6,6) = 4.68559768 +repuls(6,6) = 0.05 +attrac(6,6) = 0.05 +Cmin(6,6,6) = 0.49 +Cmax(6,6,6) = 2.80 +zbl(7,7) = 0 +nn2(7,7) = 1 +rho0(7) = 1.000 +Ec(7,7) = 4.100 +re(7,7) = 2.4950 +alpha(7,7) = 5.58007164 +repuls(7,7) = 0.10 +attrac(7,7) = 0.02 +Cmin(7,7,7) = 0.71 +Cmax(7,7,7) = 2.80 +zbl(1,2) = 0 +nn2(1,2) = 1 +lattce(1,2) = 'b2' +Ec(1,2) = 5.6550 +re(1,2) = 2.52000 +alpha(1,2) = 5.60086116 +repuls(1,2) = 0.0000 +attrac(1,2) = 0.0000 +Cmin(1,1,2) = 0.90 +Cmin(2,2,1) = 0.49 +Cmin(1,2,1) = 0.64 +Cmin(2,1,1) = 0.64 +Cmin(1,2,2) = 0.64 +Cmin(2,1,2) = 0.64 +Cmax(1,1,2) = 2.80 +Cmax(2,2,1) = 2.40 +Cmax(1,2,1) = 1.80 +Cmax(2,1,1) = 1.80 +Cmax(1,2,2) = 1.00 +Cmax(2,1,2) = 1.00 +zbl(1,3) = 0 +nn2(1,3) = 1 +lattce(1,3) = 'b2' +Ec(1,3) = 5.6320 +re(1,3) = 2.55000 +alpha(1,3) = 5.58643786 +repuls(1,3) = 0.0250 +attrac(1,3) = 0.0250 +Cmin(1,1,3) = 0.32 +Cmin(3,3,1) = 1.01 +Cmin(1,3,1) = 1.76 +Cmin(3,1,1) = 1.76 +Cmin(1,3,3) = 0.81 +Cmin(3,1,3) = 0.81 +Cmax(1,1,3) = 2.70 +Cmax(3,3,1) = 1.85 +Cmax(1,3,1) = 2.65 +Cmax(3,1,1) = 2.65 +Cmax(1,3,3) = 2.65 +Cmax(3,1,3) = 2.65 +zbl(1,4) = 0 +nn2(1,4) = 1 +lattce(1,4) = 'b2' +Ec(1,4) = 5.9850 +re(1,4) = 2.65480 +alpha(1,4) = 5.34338663 +repuls(1,4) = 0.0000 +attrac(1,4) = 0.0000 +Cmin(1,1,4) = 0.93 +Cmin(4,4,1) = 0.39 +Cmin(1,4,1) = 0.04 +Cmin(4,1,1) = 0.04 +Cmin(1,4,4) = 0.16 +Cmin(4,1,4) = 0.16 +Cmax(1,1,4) = 2.80 +Cmax(4,4,1) = 2.80 +Cmax(1,4,1) = 2.50 +Cmax(4,1,1) = 2.50 +Cmax(1,4,4) = 2.50 +Cmax(4,1,4) = 2.50 +zbl(1,5) = 0 +nn2(1,5) = 1 +lattce(1,5) = 'l12' +Ec(1,5) = 6.0675 +re(1,5) = 2.74000 +alpha(1,5) = 5.87549822 +repuls(1,5) = 0.0125 +attrac(1,5) = 0.0125 +Cmin(1,1,5) = 0.64 +Cmin(5,5,1) = 0.36 +Cmin(1,5,1) = 0.57 +Cmin(5,1,1) = 0.57 +Cmin(1,5,5) = 0.57 +Cmin(5,1,5) = 0.57 +Cmax(1,1,5) = 2.80 +Cmax(5,5,1) = 2.80 +Cmax(1,5,1) = 2.80 +Cmax(5,1,1) = 2.80 +Cmax(1,5,5) = 2.80 +Cmax(5,1,5) = 2.80 +zbl(1,6) = 0 +nn2(1,6) = 1 +lattce(1,6) = 'b2' +Ec(1,6) = 5.4800 +re(1,6) = 2.71450 +alpha(1,6) = 5.70174422 +repuls(1,6) = 0.0250 +attrac(1,6) = 0.0250 +Cmin(1,1,6) = 0.82 +Cmin(6,6,1) = 0.49 +Cmin(1,6,1) = 0.64 +Cmin(6,1,1) = 0.64 +Cmin(1,6,6) = 0.64 +Cmin(6,1,6) = 0.64 +Cmax(1,1,6) = 2.50 +Cmax(6,6,1) = 2.80 +Cmax(1,6,1) = 2.80 +Cmax(6,1,1) = 2.80 +Cmax(1,6,6) = 2.80 +Cmax(6,1,6) = 2.80 +zbl(1,7) = 0 +nn2(1,7) = 1 +lattce(1,7) = 'b2' +Ec(1,7) = 5.4100 +re(1,7) = 2.61000 +alpha(1,7) = 5.68832966 +repuls(1,7) = 0.05 +attrac(1,7) = 0.01 +Cmin(1,1,7) = 0.82 +Cmin(7,7,1) = 0.71 +Cmin(1,7,1) = 0.76 +Cmin(7,1,1) = 0.76 +Cmin(1,7,7) = 0.76 +Cmin(7,1,7) = 0.76 +Cmax(1,1,7) = 2.50 +Cmax(7,7,1) = 2.80 +Cmax(1,7,1) = 2.65 +Cmax(7,1,1) = 2.65 +Cmax(1,7,7) = 2.65 +Cmax(7,1,7) = 2.65 +zbl(2,3) = 0 +nn2(2,3) = 1 +lattce(2,3) = 'b2' +Ec(2,3) = 4.3100 +re(2,3) = 2.43000 +alpha(2,3) = 5.19486200 +repuls(2,3) = 0.0250 +attrac(2,3) = 0.0250 +Cmin(2,2,3) = 0.49 +Cmin(3,3,2) = 0.81 +Cmin(2,3,2) = 0.64 +Cmin(3,2,2) = 0.64 +Cmin(2,3,3) = 0.64 +Cmin(3,2,3) = 0.64 +Cmax(2,2,3) = 2.80 +Cmax(3,3,2) = 2.80 +Cmax(2,3,2) = 2.80 +Cmax(3,2,2) = 2.80 +Cmax(2,3,3) = 2.80 +Cmax(3,2,3) = 2.80 + +zbl(2,4) = 0 +nn2(2,4) = 1 +lattce(2,4) = 'l12' +Ec(2,4) = 4.7725 +re(2,4) = 2.51100 +alpha(2,4) = 4.94121413 +repuls(2,4) = 0.0000 +attrac(2,4) = 0.0000 +Cmin(2,2,4) = 0.14 +Cmin(4,4,2) = 1.20 +Cmin(2,4,2) = 0.20 +Cmin(4,2,2) = 0.20 +Cmin(2,4,4) = 0.49 +Cmin(4,2,4) = 0.49 +Cmax(2,2,4) = 2.80 +Cmax(4,4,2) = 2.80 +Cmax(2,4,2) = 1.96 +Cmax(4,2,2) = 1.96 +Cmax(2,4,4) = 2.80 +Cmax(4,2,4) = 2.80 +zbl(2,5) = 0 +nn2(2,5) = 1 +lattce(2,5) = 'b2' +Ec(2,5) = 4.4400 +re(2,5) = 2.47270 +alpha(2,5) = 5.65470181 +repuls(2,5) = 0.0250 +attrac(2,5) = 0.0250 +Cmin(2,2,5) = 0.49 +Cmin(5,5,2) = 0.81 +Cmin(2,5,2) = 0.422500 +Cmin(5,2,2) = 0.422500 +Cmin(2,5,5) = 0.422500 +Cmin(5,2,5) = 0.422500 +Cmax(2,2,5) = 1.44 +Cmax(5,5,2) = 2.00 +Cmax(2,5,2) = 2.00 +Cmax(5,2,2) = 2.00 +Cmax(2,5,5) = 2.00 +Cmax(5,2,5) = 2.00 +zbl(2,6) = 0 +nn2(2,6) = 1 +lattce(2,6) = 'b2' +Ec(2,6) = 4.4500 +re(2,6) = 2.47680 +alpha(2,6) = 4.89086013 +repuls(2,6) = 0.0250 +attrac(2,6) = 0.0250 +Cmin(2,2,6) = 0.49 +Cmin(6,6,2) = 1.10 +Cmin(2,6,2) = 0.490000 +Cmin(6,2,2) = 0.490000 +Cmin(2,6,6) = 0.490000 +Cmin(6,2,6) = 0.490000 +Cmax(2,2,6) = 2.00 +Cmax(6,6,2) = 2.80 +Cmax(2,6,2) = 2.80 +Cmax(6,2,2) = 2.80 +Cmax(2,6,6) = 2.80 +Cmax(6,2,6) = 2.80 +zbl(2,7) = 0 +nn2(2,7) = 1 +lattce(2,7) = 'b2' +Ec(2,7) = 4.1750 +re(2,7) = 2.44000 +alpha(2,7) = 5.38091823 +repuls(2,7) = 0.0500 +attrac(2,7) = 0.0100 +Cmin(2,2,7) = 0.49 +Cmin(7,7,2) = 0.73 +Cmin(2,7,2) = 2.00 +Cmin(7,2,2) = 2.00 +Cmin(2,7,7) = 2.00 +Cmin(7,2,7) = 2.00 +Cmax(2,2,7) = 2.80 +Cmax(7,7,2) = 2.80 +Cmax(2,7,2) = 2.80 +Cmax(7,2,2) = 2.80 +Cmax(2,7,7) = 2.80 +Cmax(7,2,7) = 2.80 +zbl(3,4) = 0 +nn2(3,4) = 1 +lattce(3,4) = 'l12' +Ec(3,4) = 4.7575 +re(3,4) = 2.54800 +alpha(3,4) = 5.32204421 +repuls(3,4) = 0.0375 +attrac(3,4) = 0.0375 +Cmin(3,3,4) = 0.81 +Cmin(4,4,3) = 1.00 +Cmin(3,4,3) = 1.00 +Cmin(4,3,3) = 1.00 +Cmin(3,4,4) = 1.00 +Cmin(4,3,4) = 1.00 +Cmax(3,3,4) = 2.80 +Cmax(4,4,3) = 1.44 +Cmax(3,4,3) = 1.44 +Cmax(4,3,3) = 1.44 +Cmax(3,4,4) = 1.44 +Cmax(4,3,4) = 1.44 +zbl(3,5) = 0 +nn2(3,5) = 1 +lattce(3,5) = 'l12' +Ec(3,5) = 4.4960 +re(3,5) = 2.51300 +alpha(3,5) = 5.07820562 +repuls(3,5) = 0.0500 +attrac(3,5) = 0.0500 +Cmin(3,3,5) = 0.63 +Cmin(5,5,3) = 0.36 +Cmin(3,5,3) = 0.56 +Cmin(5,3,3) = 0.56 +Cmin(3,5,5) = 0.56 +Cmin(5,3,5) = 0.56 +Cmax(3,3,5) = 1.44 +Cmax(5,5,3) = 1.44 +Cmax(3,5,3) = 2.80 +Cmax(5,3,3) = 2.80 +Cmax(3,5,5) = 2.80 +Cmax(5,3,5) = 2.80 +zbl(3,6) = 0 +nn2(3,6) = 1 +lattce(3,6) = 'b2' +Ec(3,6) = 4.5307 +re(3,6) = 2.49160 +alpha(3,6) = 4.82953835 +repuls(3,6) = 0.0500 +attrac(3,6) = 0.0500 +Cmin(3,3,6) = 1.60 +Cmin(6,6,3) = 0.49 +Cmin(3,6,3) = 0.640000 +Cmin(6,3,3) = 0.640000 +Cmin(3,6,6) = 0.640000 +Cmin(6,3,6) = 0.640000 +Cmax(3,3,6) = 2.80 +Cmax(6,6,3) = 2.80 +Cmax(3,6,3) = 1.44 +Cmax(6,3,3) = 1.44 +Cmax(3,6,6) = 2.80 +Cmax(6,3,6) = 2.80 +zbl(3,7) = 0 +nn2(3,7) = 1 +lattce(3,7) = 'l12' +Ec(3,7) = 4.3425 +re(3,7) = 2.50500 +alpha(3,7) = 5.20198292 +repuls(3,7) = 0.0625 +attrac(3,7) = 0.0425 +Cmin(3,3,7) = 0.81 +Cmin(7,7,3) = 1.00 +Cmin(3,7,3) = 0.76 +Cmin(7,3,3) = 0.76 +Cmin(3,7,7) = 0.76 +Cmin(7,3,7) = 0.76 +Cmax(3,3,7) = 2.80 +Cmax(7,7,3) = 2.80 +Cmax(3,7,3) = 2.80 +Cmax(7,3,3) = 2.80 +Cmax(3,7,7) = 2.80 +Cmax(7,3,7) = 2.80 +zbl(4,5) = 0 +nn2(4,5) = 1 +lattce(4,5) = 'b2' +Ec(4,5) = 4.9130 +re(4,5) = 2.52000 +alpha(4,5) = 4.82086228 +repuls(4,5) = 0.0250 +attrac(4,5) = 0.0250 +Cmin(4,4,5) = 0.36 +Cmin(5,5,4) = 0.81 +Cmin(4,5,4) = 0.36 +Cmin(5,4,4) = 0.36 +Cmin(4,5,5) = 0.80 +Cmin(5,4,5) = 0.80 +Cmax(4,4,5) = 2.80 +Cmax(5,5,4) = 2.80 +Cmax(4,5,4) = 2.80 +Cmax(5,4,4) = 2.80 +Cmax(4,5,5) = 2.80 +Cmax(5,4,5) = 2.80 +zbl(4,6) = 0 +nn2(4,6) = 1 +lattce(4,6) = 'b1' +Ec(4,6) = 3.9600 +re(4,6) = 2.67800 +alpha(4,6) = 5.67183077 +repuls(4,6) = 0.0250 +attrac(4,6) = 0.0250 +Cmin(4,4,6) = 0.49 +Cmin(6,6,4) = 0.36 +Cmin(4,6,4) = 0.25 +Cmin(6,4,4) = 0.25 +Cmin(4,6,6) = 0.49 +Cmin(6,4,6) = 0.49 +Cmax(4,4,6) = 2.80 +Cmax(6,6,4) = 2.80 +Cmax(4,6,4) = 2.80 +Cmax(6,4,4) = 2.80 +Cmax(4,6,6) = 2.80 +Cmax(6,4,6) = 2.80 +zbl(4,7) = 0 +nn2(4,7) = 1 +lattce(4,7) = 'b2' +Ec(4,7) = 4.7300 +re(4,7) = 2.56000 +alpha(4,7) = 5.15933838 +repuls(4,7) = 0.05 +attrac(4,7) = 0.01 +Cmin(4,4,7) = 0.50 +Cmin(7,7,4) = 0.40 +Cmin(4,7,4) = 0.59 +Cmin(7,4,4) = 0.59 +Cmin(4,7,7) = 0.59 +Cmin(7,4,7) = 0.59 +Cmax(4,4,7) = 2.80 +Cmax(7,7,4) = 2.80 +Cmax(4,7,4) = 2.80 +Cmax(7,4,4) = 2.80 +Cmax(4,7,7) = 2.80 +Cmax(7,4,7) = 2.80 +zbl(5,6) = 0 +nn2(5,6) = 1 +lattce(5,6) = 'l12' +Ec(5,6) = 4.2375 +re(5,6) = 2.59000 +alpha(5,6) = 4.93572094 +repuls(5,6) = 0.0500 +attrac(5,6) = 0.0500 +Cmin(5,5,6) = 0.36 +Cmin(6,6,5) = 1.21 +Cmin(5,6,5) = 1.00 +Cmin(6,5,5) = 1.00 +Cmin(5,6,6) = 0.422500 +Cmin(6,5,6) = 0.422500 +Cmax(5,5,6) = 2.80 +Cmax(6,6,5) = 2.80 +Cmax(5,6,5) = 2.80 +Cmax(6,5,5) = 2.80 +Cmax(5,6,6) = 2.80 +Cmax(6,5,6) = 2.80 +zbl(5,7) = 0 +nn2(5,7) = 1 +lattce(5,7) = 'b2' +Ec(5,7) = 4.0980 +re(5,7) = 2.48750 +alpha(5,7) = 5.43004072 +repuls(5,7) = 0.0750 +attrac(5,7) = 0.0350 +Cmin(5,5,7) = 0.36 +Cmin(7,7,5) = 0.71 +Cmin(5,7,5) = 0.52 +Cmin(7,5,5) = 0.52 +Cmin(5,7,7) = 0.52 +Cmin(7,5,7) = 0.52 +Cmax(5,5,7) = 2.80 +Cmax(7,7,5) = 2.80 +Cmax(5,7,5) = 2.80 +Cmax(7,5,5) = 2.80 +Cmax(5,7,7) = 2.80 +Cmax(7,5,7) = 2.80 +zbl(6,7) = 0 +nn2(6,7) = 1 +lattce(6,7) = 'l12' +Ec(6,7) = 3.6090 +re(6,7) = 2.72300 +alpha(6,7) = 5.02063218 +repuls(6,7) = 0.0625 +attrac(6,7) = 0.0425 +Cmin(6,6,7) = 2.18 +Cmin(7,7,6) = 1.60 +Cmin(6,7,6) = 0.77 +Cmin(7,6,6) = 0.77 +Cmin(6,7,7) = 2.70 +Cmin(7,6,7) = 2.70 +Cmax(6,6,7) = 3.73 +Cmax(7,7,6) = 2.94 +Cmax(6,7,6) = 2.40 +Cmax(7,6,6) = 2.40 +Cmax(6,7,7) = 3.19 +Cmax(7,6,7) = 3.19 +Cmin(1,2,3) = 0.72 +Cmin(2,1,3) = 0.72 +Cmin(1,3,2) = 0.72 +Cmin(3,1,2) = 0.72 +Cmin(2,3,1) = 0.73 +Cmin(3,2,1) = 0.73 +Cmax(1,2,3) = 1.73 +Cmax(2,1,3) = 1.73 +Cmax(1,3,2) = 1.73 +Cmax(3,1,2) = 1.73 +Cmax(2,3,1) = 2.12 +Cmax(3,2,1) = 2.12 +Cmin(1,2,4) = 0.36 +Cmin(2,1,4) = 0.36 +Cmin(1,4,2) = 0.36 +Cmin(4,1,2) = 0.36 +Cmin(2,4,1) = 0.44 +Cmin(4,2,1) = 0.44 +Cmax(1,2,4) = 1.67 +Cmax(2,1,4) = 1.67 +Cmax(1,4,2) = 1.67 +Cmax(4,1,2) = 1.67 +Cmax(2,4,1) = 2.60 +Cmax(4,2,1) = 2.60 +Cmin(1,2,5) = 0.60 +Cmin(2,1,5) = 0.60 +Cmin(1,5,2) = 0.60 +Cmin(5,1,2) = 0.60 +Cmin(2,5,1) = 0.42 +Cmin(5,2,1) = 0.42 +Cmax(1,2,5) = 1.79 +Cmax(2,1,5) = 1.79 +Cmax(1,5,2) = 1.79 +Cmax(5,1,2) = 1.79 +Cmax(2,5,1) = 2.60 +Cmax(5,2,1) = 2.60 +Cmin(1,2,6) = 0.64 +Cmin(2,1,6) = 0.64 +Cmin(1,6,2) = 0.56 +Cmin(6,1,2) = 0.56 +Cmin(2,6,1) = 0.56 +Cmin(6,2,1) = 0.56 +Cmax(1,2,6) = 2.24 +Cmax(2,1,6) = 2.24 +Cmax(1,6,2) = 2.80 +Cmax(6,1,2) = 2.80 +Cmax(2,6,1) = 2.80 +Cmax(6,2,1) = 2.80 +Cmin(1,2,7) = 1.23 +Cmin(2,1,7) = 1.23 +Cmin(1,7,2) = 0.81 +Cmin(7,1,2) = 0.81 +Cmin(2,7,1) = 1.23 +Cmin(7,2,1) = 1.23 +Cmax(1,2,7) = 2.27 +Cmax(2,1,7) = 2.27 +Cmax(1,7,2) = 2.80 +Cmax(7,1,2) = 2.80 +Cmax(2,7,1) = 2.27 +Cmax(7,2,1) = 2.27 +Cmin(1,3,4) = 0.42 +Cmin(3,1,4) = 0.42 +Cmin(1,4,3) = 0.42 +Cmin(4,1,3) = 0.42 +Cmin(3,4,1) = 0.66 +Cmin(4,3,1) = 0.66 +Cmax(1,3,4) = 2.57 +Cmax(3,1,4) = 2.57 +Cmax(1,4,3) = 2.57 +Cmax(4,1,3) = 2.57 +Cmax(3,4,1) = 2.30 +Cmax(4,3,1) = 2.30 +Cmin(1,3,5) = 0.68 +Cmin(3,1,5) = 0.68 +Cmin(1,5,3) = 0.68 +Cmin(5,1,3) = 0.68 +Cmin(3,5,1) = 0.64 +Cmin(5,3,1) = 0.64 +Cmax(1,3,5) = 2.72 +Cmax(3,1,5) = 2.72 +Cmax(1,5,3) = 2.72 +Cmax(5,1,3) = 2.72 +Cmax(3,5,1) = 2.30 +Cmax(5,3,1) = 2.30 +Cmin(1,3,6) = 1.18 +Cmin(3,1,6) = 1.18 +Cmin(1,6,3) = 0.64 +Cmin(6,1,3) = 0.64 +Cmin(3,6,1) = 0.64 +Cmin(6,3,1) = 0.64 +Cmax(1,3,6) = 2.65 +Cmax(3,1,6) = 2.65 +Cmax(1,6,3) = 2.06 +Cmax(6,1,3) = 2.06 +Cmax(3,6,1) = 2.06 +Cmax(6,3,1) = 2.06 +Cmin(1,3,7) = 1.21 +Cmin(3,1,7) = 1.21 +Cmin(1,7,3) = 0.61 +Cmin(7,1,3) = 0.61 +Cmin(3,7,1) = 1.21 +Cmin(7,3,1) = 1.21 +Cmax(1,3,7) = 2.72 +Cmax(3,1,7) = 2.72 +Cmax(1,7,3) = 2.75 +Cmax(7,1,3) = 2.75 +Cmax(3,7,1) = 2.72 +Cmax(7,3,1) = 2.72 +Cmin(1,4,5) = 0.33 +Cmin(4,1,5) = 0.33 +Cmin(1,5,4) = 0.33 +Cmin(5,1,4) = 0.33 +Cmin(4,5,1) = 0.37 +Cmin(5,4,1) = 0.37 +Cmax(1,4,5) = 2.65 +Cmax(4,1,5) = 2.65 +Cmax(1,5,4) = 2.65 +Cmax(5,1,4) = 2.65 +Cmax(4,5,1) = 2.80 +Cmax(5,4,1) = 2.80 +Cmin(1,4,6) = 0.64 +Cmin(4,1,6) = 0.64 +Cmin(1,6,4) = 0.42 +Cmin(6,1,4) = 0.42 +Cmin(4,6,1) = 0.42 +Cmin(6,4,1) = 0.42 +Cmax(1,4,6) = 2.65 +Cmax(4,1,6) = 2.65 +Cmax(1,6,4) = 2.80 +Cmax(6,1,4) = 2.80 +Cmax(4,6,1) = 2.80 +Cmax(6,4,1) = 2.80 +Cmin(1,4,7) = 0.23 +Cmin(4,1,7) = 0.23 +Cmin(1,7,4) = 0.64 +Cmin(7,1,4) = 0.64 +Cmin(4,7,1) = 0.23 +Cmin(7,4,1) = 0.23 +Cmax(1,4,7) = 2.65 +Cmax(4,1,7) = 2.65 +Cmax(1,7,4) = 2.80 +Cmax(7,1,4) = 2.80 +Cmax(4,7,1) = 2.65 +Cmax(7,4,1) = 2.65 +Cmin(1,5,6) = 0.57 +Cmin(5,1,6) = 0.57 +Cmin(1,6,5) = 0.81 +Cmin(6,1,5) = 0.81 +Cmin(5,6,1) = 0.81 +Cmin(6,5,1) = 0.81 +Cmax(1,5,6) = 2.65 +Cmax(5,1,6) = 2.65 +Cmax(1,6,5) = 2.80 +Cmax(6,1,5) = 2.80 +Cmax(5,6,1) = 2.80 +Cmax(6,5,1) = 2.80 +Cmin(1,5,7) = 0.54 +Cmin(5,1,7) = 0.54 +Cmin(1,7,5) = 0.67 +Cmin(7,1,5) = 0.67 +Cmin(5,7,1) = 0.54 +Cmin(7,5,1) = 0.54 +Cmax(1,5,7) = 2.80 +Cmax(5,1,7) = 2.80 +Cmax(1,7,5) = 2.80 +Cmax(7,1,5) = 2.80 +Cmax(5,7,1) = 2.80 +Cmax(7,5,1) = 2.80 +Cmin(1,6,7) = 1.49 +Cmin(6,1,7) = 1.49 +Cmin(1,7,6) = 1.18 +Cmin(7,1,6) = 1.18 +Cmin(6,7,1) = 1.49 +Cmin(7,6,1) = 1.49 +Cmax(1,6,7) = 2.99 +Cmax(6,1,7) = 2.99 +Cmax(1,7,6) = 2.72 +Cmax(7,1,6) = 2.72 +Cmax(6,7,1) = 2.99 +Cmax(7,6,1) = 2.99 +Cmin(2,3,4) = 0.41 +Cmin(3,2,4) = 0.41 +Cmin(2,4,3) = 0.52 +Cmin(4,2,3) = 0.52 +Cmin(3,4,2) = 0.52 +Cmin(4,3,2) = 0.52 +Cmax(2,3,4) = 2.80 +Cmax(3,2,4) = 2.80 +Cmax(2,4,3) = 1.69 +Cmax(4,2,3) = 1.69 +Cmax(3,4,2) = 1.69 +Cmax(4,3,2) = 1.69 +Cmin(2,3,5) = 0.56 +Cmin(3,2,5) = 0.56 +Cmin(2,5,3) = 0.49 +Cmin(5,2,3) = 0.49 +Cmin(3,5,2) = 0.49 +Cmin(5,3,2) = 0.49 +Cmax(2,3,5) = 1.44 +Cmax(3,2,5) = 1.44 +Cmax(2,5,3) = 2.38 +Cmax(5,2,3) = 2.38 +Cmax(3,5,2) = 2.38 +Cmax(5,3,2) = 2.38 +Cmin(2,3,6) = 0.97 +Cmin(3,2,6) = 0.97 +Cmin(2,6,3) = 0.56 +Cmin(6,2,3) = 0.56 +Cmin(3,6,2) = 0.56 +Cmin(6,3,2) = 0.56 +Cmax(2,3,6) = 2.38 +Cmax(3,2,6) = 2.38 +Cmax(2,6,3) = 2.06 +Cmax(6,2,3) = 2.06 +Cmax(3,6,2) = 2.06 +Cmax(6,3,2) = 2.06 +Cmin(2,3,7) = 0.64 +Cmin(3,2,7) = 0.64 +Cmin(2,7,3) = 1.31 +Cmin(7,2,3) = 1.31 +Cmin(3,7,2) = 1.31 +Cmin(7,3,2) = 1.31 +Cmax(2,3,7) = 2.80 +Cmax(3,2,7) = 2.80 +Cmax(2,7,3) = 2.80 +Cmax(7,2,3) = 2.80 +Cmax(3,7,2) = 2.80 +Cmax(7,3,2) = 2.80 +Cmin(2,4,5) = 0.46 +Cmin(4,2,5) = 0.46 +Cmin(2,5,4) = 0.46 +Cmin(5,2,4) = 0.46 +Cmin(4,5,2) = 1.00 +Cmin(5,4,2) = 1.00 +Cmax(2,4,5) = 2.38 +Cmax(4,2,5) = 2.38 +Cmax(2,5,4) = 2.38 +Cmax(5,2,4) = 2.38 +Cmax(4,5,2) = 2.38 +Cmax(5,4,2) = 2.38 +Cmin(2,4,6) = 0.49 +Cmin(4,2,6) = 0.49 +Cmin(2,6,4) = 0.36 +Cmin(6,2,4) = 0.36 +Cmin(4,6,2) = 0.36 +Cmin(6,4,2) = 0.36 +Cmax(2,4,6) = 2.38 +Cmax(4,2,6) = 2.38 +Cmax(2,6,4) = 2.80 +Cmax(6,2,4) = 2.80 +Cmax(4,6,2) = 2.80 +Cmax(6,4,2) = 2.80 +Cmin(2,4,7) = 1.12 +Cmin(4,2,7) = 1.12 +Cmin(2,7,4) = 1.12 +Cmin(7,2,4) = 1.12 +Cmin(4,7,2) = 0.95 +Cmin(7,4,2) = 0.95 +Cmax(2,4,7) = 2.80 +Cmax(4,2,7) = 2.80 +Cmax(2,7,4) = 2.80 +Cmax(7,2,4) = 2.80 +Cmax(4,7,2) = 2.80 +Cmax(7,4,2) = 2.80 +Cmin(2,5,6) = 0.42 +Cmin(5,2,6) = 0.42 +Cmin(2,6,5) = 0.72 +Cmin(6,2,5) = 0.72 +Cmin(5,6,2) = 0.72 +Cmin(6,5,2) = 0.72 +Cmax(2,5,6) = 2.38 +Cmax(5,2,6) = 2.38 +Cmax(2,6,5) = 2.80 +Cmax(6,2,5) = 2.80 +Cmax(5,6,2) = 2.80 +Cmax(6,5,2) = 2.80 +Cmin(2,5,7) = 1.07 +Cmin(5,2,7) = 1.07 +Cmin(2,7,5) = 1.07 +Cmin(7,2,5) = 1.07 +Cmin(5,7,2) = 0.77 +Cmin(7,5,2) = 0.77 +Cmax(2,5,7) = 2.38 +Cmax(5,2,7) = 2.38 +Cmax(2,7,5) = 2.38 +Cmax(7,2,5) = 2.38 +Cmax(5,7,2) = 2.38 +Cmax(7,5,2) = 2.38 +Cmin(2,6,7) = 1.37 +Cmin(6,2,7) = 1.37 +Cmin(2,7,6) = 0.97 +Cmin(7,2,6) = 0.97 +Cmin(6,7,2) = 1.37 +Cmin(7,6,2) = 1.37 +Cmax(2,6,7) = 2.99 +Cmax(6,2,7) = 2.99 +Cmax(2,7,6) = 2.45 +Cmax(7,2,6) = 2.45 +Cmax(6,7,2) = 2.99 +Cmax(7,6,2) = 2.99 +Cmin(3,4,5) = 0.76 +Cmin(4,3,5) = 0.76 +Cmin(3,5,4) = 0.76 +Cmin(5,3,4) = 0.76 +Cmin(4,5,3) = 0.64 +Cmin(5,4,3) = 0.64 +Cmax(3,4,5) = 2.06 +Cmax(4,3,5) = 2.06 +Cmax(3,5,4) = 2.06 +Cmax(5,3,4) = 2.06 +Cmax(4,5,3) = 1.44 +Cmax(5,4,3) = 1.44 +Cmin(3,4,6) = 0.97 +Cmin(4,3,6) = 0.97 +Cmin(3,6,4) = 0.42 +Cmin(6,3,4) = 0.42 +Cmin(4,6,3) = 0.42 +Cmin(6,4,3) = 0.42 +Cmax(3,4,6) = 2.80 +Cmax(4,3,6) = 2.80 +Cmax(3,6,4) = 2.06 +Cmax(6,3,4) = 2.06 +Cmax(4,6,3) = 2.06 +Cmax(6,4,3) = 2.06 +Cmin(3,4,7) = 0.88 +Cmin(4,3,7) = 0.88 +Cmin(3,7,4) = 0.88 +Cmin(7,3,4) = 0.88 +Cmin(4,7,3) = 1.00 +Cmin(7,4,3) = 1.00 +Cmax(3,4,7) = 2.06 +Cmax(4,3,7) = 2.06 +Cmax(3,7,4) = 2.06 +Cmax(7,3,4) = 2.06 +Cmax(4,7,3) = 2.06 +Cmax(7,4,3) = 2.06 +Cmin(3,5,6) = 0.87 +Cmin(5,3,6) = 0.87 +Cmin(3,6,5) = 0.81 +Cmin(6,3,5) = 0.81 +Cmin(5,6,3) = 0.81 +Cmin(6,5,3) = 0.81 +Cmax(3,5,6) = 2.80 +Cmax(5,3,6) = 2.80 +Cmax(3,6,5) = 2.06 +Cmax(6,3,5) = 2.06 +Cmax(5,6,3) = 2.06 +Cmax(6,5,3) = 2.06 +Cmin(3,5,7) = 0.66 +Cmin(5,3,7) = 0.66 +Cmin(3,7,5) = 0.66 +Cmin(7,3,5) = 0.66 +Cmin(5,7,3) = 0.64 +Cmin(7,5,3) = 0.64 +Cmax(3,5,7) = 2.80 +Cmax(5,3,7) = 2.80 +Cmax(3,7,5) = 2.80 +Cmax(7,3,5) = 2.80 +Cmax(5,7,3) = 2.06 +Cmax(7,5,3) = 2.06 +Cmin(3,6,7) = 1.49 +Cmin(6,3,7) = 1.49 +Cmin(3,7,6) = 1.60 +Cmin(7,3,6) = 1.60 +Cmin(6,7,3) = 1.49 +Cmin(7,6,3) = 1.49 +Cmax(3,6,7) = 2.23 +Cmax(6,3,7) = 2.23 +Cmax(3,7,6) = 2.87 +Cmax(7,3,6) = 2.87 +Cmax(6,7,3) = 2.23 +Cmax(7,6,3) = 2.23 +Cmin(4,5,6) = 0.42 +Cmin(5,4,6) = 0.42 +Cmin(4,6,5) = 0.56 +Cmin(6,4,5) = 0.56 +Cmin(5,6,4) = 0.56 +Cmin(6,5,4) = 0.56 +Cmax(4,5,6) = 2.80 +Cmax(5,4,6) = 2.80 +Cmax(4,6,5) = 2.80 +Cmax(6,4,5) = 2.80 +Cmax(5,6,4) = 2.80 +Cmax(6,5,4) = 2.80 +Cmin(4,5,7) = 0.69 +Cmin(5,4,7) = 0.69 +Cmin(4,7,5) = 0.69 +Cmin(7,4,5) = 0.69 +Cmin(5,7,4) = 0.59 +Cmin(7,5,4) = 0.59 +Cmax(4,5,7) = 2.80 +Cmax(5,4,7) = 2.80 +Cmax(4,7,5) = 2.80 +Cmax(7,4,5) = 2.80 +Cmax(5,7,4) = 2.80 +Cmax(7,5,4) = 2.80 +Cmin(4,6,7) = 1.15 +Cmin(6,4,7) = 1.15 +Cmin(4,7,6) = 0.97 +Cmin(7,4,6) = 0.97 +Cmin(6,7,4) = 1.15 +Cmin(7,6,4) = 1.15 +Cmax(4,6,7) = 2.99 +Cmax(6,4,7) = 2.99 +Cmax(4,7,6) = 2.87 +Cmax(7,4,6) = 2.87 +Cmax(6,7,4) = 2.99 +Cmax(7,6,4) = 2.99 +Cmin(5,6,7) = 1.75 +Cmin(6,5,7) = 1.75 +Cmin(5,7,6) = 0.87 +Cmin(7,5,6) = 0.87 +Cmin(6,7,5) = 1.75 +Cmin(7,6,5) = 1.75 +Cmax(5,6,7) = 2.99 +Cmax(6,5,7) = 2.99 +Cmax(5,7,6) = 2.87 +Cmax(7,5,6) = 2.87 +Cmax(6,7,5) = 2.99 +Cmax(7,6,5) = 2.99 + diff --git a/potentials/library.meam b/potentials/library.meam index 0a0bbe0408..a3ee1ad141 100644 --- a/potentials/library.meam +++ b/potentials/library.meam @@ -1,4 +1,4 @@ -# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) +# DATE: 2012-06-29 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) # meam data from vax files fcc,bcc,dia 11/4/92 # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub diff --git a/potentials/library_2nn.meam b/potentials/library_2nn.meam new file mode 100644 index 0000000000..a120a2f4ca --- /dev/null +++ b/potentials/library_2nn.meam @@ -0,0 +1,25 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# elt lat z ielement atwt +# alpha b0 b1 b2 b3 alat esub asub +# t0 t1 t2 t3 rozero ibar +'Mo' 'bcc' 8 1 89.9600 +5.8381780760 5.950 9.000 3.000 1.000 3.1465589671 6.810 0.610 +1.00 2.000 7.750 -7.000 1.000 3 +'Co' 'hcp' 12 1 58.9330 +5.2356147485 3.500 0.000 0.000 4.000 2.5000000000 4.410 0.900 +1.00 3.000 5.000 -1.000 1.000 3 +'Ni' 'fcc' 12 1 58.6900 +5.0842175782 2.560 1.500 6.000 1.500 3.5213917703 4.450 0.940 +1.00 3.100 1.800 4.360 1.000 3 +'V' 'bcc' 8 1 50.9420 +4.8137039168 4.740 1.000 2.500 1.000 3.0310889132 5.300 0.730 +1.00 3.300 3.200 -2.000 1.000 3 +'Fe' 'bcc' 8 1 55.8470 +5.1571615396 4.150 1.000 1.000 1.000 2.8636573352 4.290 0.560 +1.00 2.600 1.800 -7.200 1.000 3 +'Al' 'fcc' 12 1 26.9820 +4.6855976824 3.200 2.600 6.000 2.600 4.0446507884 3.360 1.160 +1.00 3.050 0.510 7.750 1.000 3 +'Cr' 'bcc' 8 1 51.9600 +5.5800716432 6.490 1.000 6.000 1.000 2.8809778433 4.100 0.520 +1.00 2.000 6.800 -8.000 1.000 3