Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/potentials/AlSiMgCuFe.meam
cf33c0e7fba4lammm-master-deprecated

Last Change
Raw File

AlSiMgCuFe.meam
View Options

# DATE: 2012-06-29 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Jelinek, Groh, Horstemeyer, Houze, Kim, Wagner, Moitra and Baskes, Phys Rev B, 85, 245102 (2012)
# 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
c4science · Help