diff --git a/potentials/AlSiMgCuFe.meam b/potentials/AlSiMgCuFe.meam new file mode 100644 index 0000000000000000000000000000000000000000..492b2ac632b6d941a48dcdcf9cb269859862ced6 --- /dev/null +++ b/potentials/AlSiMgCuFe.meam @@ -0,0 +1,126 @@ +# MEAM Al, Si, Mg, Cu, Fe alloy potential +# use with AlS SiS MgS CuS FeS from library.meam +# http://dx.doi.org/10.1103/PhysRevB.85.245102 + + Cmin(1,1,1) = 0.8 + repuls(1,1) = 0.1 + Cmin(3,3,3) = 0.8 + Cmin(4,4,4) = 0.8 + Cmin(5,5,5) = 0.68 + repuls(5,5) = 0.3 + Cmax(5,5,5) = 1.9 + + nn2(1,1)=1 + nn2(1,2)=1 + nn2(1,3)=1 + nn2(1,4)=1 + nn2(1,5)=1 + nn2(2,2)=1 + nn2(2,3)=1 + nn2(2,4)=1 + nn2(2,5)=1 + nn2(3,3)=1 + nn2(3,4)=1 + nn2(3,5)=1 + nn2(4,4)=1 + nn2(4,5)=1 + nn2(5,5)=1 + + lattce(1,2)='b1' + delta(1,2)=+0.28 + alpha(1,2)=4.56 + re(1,2)=2.62 + Cmin(1,1,2) = 0.50 + Cmin(2,2,1) = 2.00 + Cmin(1,2,1) = 2.00 + Cmin(1,2,2) = 2.00 + + lattce(1,3)='b1' + delta(1,3)=+0.23 + alpha(1,3)=4.52 + re(1,3)=2.87 + Cmin(1,1,3) = 2.00 + Cmin(3,3,1) = 0.00 + Cmin(1,3,1) = 2.00 + Cmin(1,3,3) = 0.00 + + lattce(1,4)='b1' + delta(1,4)=+0.19 + alpha(1,4)=4.65 + re(1,4)=2.53 + Cmin(1,1,4) = 0.00 + Cmin(4,4,1) = 2.00 + Cmin(1,4,1) = 2.00 + Cmin(1,4,4) = 2.00 + + lattce(1,5)='b1' + delta(1,5)=+0.26 + alpha(1,5)=4.64 + re(1,5)=2.45 + Cmin(1,1,5) = 0.90 + Cmin(5,5,1) = 0.10 + Cmin(1,5,1) = 2.00 + Cmin(1,5,5) = 2.00 + + lattce(2,3)='b1' + delta(2,3)=+0.2 + alpha(2,3)=4.73 + re(2,3)=2.75 + Cmin(2,2,3) = 1.00 + Cmin(3,3,2) = 1.00 + Cmin(2,3,2) = 2.00 + Cmin(2,3,3) = 2.00 + + lattce(2,4)='b1' + delta(2,4)=+0.14 + alpha(2,4)=4.74 + re(2,4)=2.46 + Cmin(2,2,4) = 0.00 + Cmin(4,4,2) = 0.00 + Cmin(2,4,2) = 2.00 + Cmin(2,4,4) = 2.00 + + lattce(2,5)='b1' + delta(2,5)=-0.07 + alpha(2,5)=5.17 + re(2,5)=2.39 + Cmin(2,2,5) = 1.00 + Cmin(5,5,2) = 1.00 + Cmin(2,5,2) = 2.00 + Cmin(2,5,5) = 0.00 + attrac(2,5) = 0.1 + repuls(2,5) = 0.1 + + lattce(3,4)='b1' + delta(3,4)=+0.23 + alpha(3,4)=4.70 + re(3,4)=2.63 + Cmin(3,3,4) = 2.00 + Cmin(4,4,3) = 0.00 + Cmin(3,4,3) = 2.00 + Cmin(3,4,4) = 2.00 + + lattce(3,5)='b1' + delta(3,5)=+0.6 + alpha(3,5)=4.96 + re(3,5)=2.61 + Cmin(3,3,5) = 0.65 + Cmin(5,5,3) = 0.00 + Cmin(3,5,3) = 2.00 + Cmin(3,5,5) = 2.00 + + lattce(4,5)='b1' + delta(4,5)=+0.63 + alpha(4,5)=5.21 + re(4,5)=2.42 + Cmin(5,5,4)=0.00 + + attrac(5,2) = 0.1 + repuls(5,2) = 0.1 + + rc = 5.0 + ialloy=1 + augt1=0 + delr=0.25658351 + emb_lin_neg=1 + bkgd_dyn=1