mirror of https://github.com/lammps/lammps.git
128 lines
2.2 KiB
Plaintext
128 lines
2.2 KiB
Plaintext
# 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)
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# MEAM Al, Si, Mg, Cu, Fe alloy potential
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# use with AlS SiS MgS CuS FeS from library.meam
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# http://dx.doi.org/10.1103/PhysRevB.85.245102
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Cmin(1,1,1) = 0.8
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repuls(1,1) = 0.1
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Cmin(3,3,3) = 0.8
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Cmin(4,4,4) = 0.8
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Cmin(5,5,5) = 0.68
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repuls(5,5) = 0.3
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Cmax(5,5,5) = 1.9
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nn2(1,1)=1
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nn2(1,2)=1
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nn2(1,3)=1
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nn2(1,4)=1
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nn2(1,5)=1
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nn2(2,2)=1
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nn2(2,3)=1
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nn2(2,4)=1
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nn2(2,5)=1
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nn2(3,3)=1
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nn2(3,4)=1
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nn2(3,5)=1
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nn2(4,4)=1
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nn2(4,5)=1
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nn2(5,5)=1
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lattce(1,2)='b1'
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delta(1,2)=+0.28
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alpha(1,2)=4.56
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re(1,2)=2.62
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Cmin(1,1,2) = 0.50
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Cmin(2,2,1) = 2.00
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Cmin(1,2,1) = 2.00
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Cmin(1,2,2) = 2.00
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lattce(1,3)='b1'
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delta(1,3)=+0.23
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alpha(1,3)=4.52
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re(1,3)=2.87
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Cmin(1,1,3) = 2.00
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Cmin(3,3,1) = 0.00
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Cmin(1,3,1) = 2.00
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Cmin(1,3,3) = 0.00
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lattce(1,4)='b1'
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delta(1,4)=+0.19
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alpha(1,4)=4.65
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re(1,4)=2.53
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Cmin(1,1,4) = 0.00
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Cmin(4,4,1) = 2.00
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Cmin(1,4,1) = 2.00
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Cmin(1,4,4) = 2.00
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lattce(1,5)='b1'
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delta(1,5)=+0.26
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alpha(1,5)=4.64
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re(1,5)=2.45
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Cmin(1,1,5) = 0.90
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Cmin(5,5,1) = 0.10
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Cmin(1,5,1) = 2.00
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Cmin(1,5,5) = 2.00
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lattce(2,3)='b1'
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delta(2,3)=+0.2
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alpha(2,3)=4.73
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re(2,3)=2.75
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Cmin(2,2,3) = 1.00
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Cmin(3,3,2) = 1.00
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Cmin(2,3,2) = 2.00
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Cmin(2,3,3) = 2.00
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lattce(2,4)='b1'
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delta(2,4)=+0.14
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alpha(2,4)=4.74
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re(2,4)=2.46
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Cmin(2,2,4) = 0.00
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Cmin(4,4,2) = 0.00
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Cmin(2,4,2) = 2.00
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Cmin(2,4,4) = 2.00
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lattce(2,5)='b1'
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delta(2,5)=-0.07
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alpha(2,5)=5.17
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re(2,5)=2.39
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Cmin(2,2,5) = 1.00
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Cmin(5,5,2) = 1.00
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Cmin(2,5,2) = 2.00
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Cmin(2,5,5) = 0.00
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attrac(2,5) = 0.1
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repuls(2,5) = 0.1
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lattce(3,4)='b1'
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delta(3,4)=+0.23
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alpha(3,4)=4.70
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re(3,4)=2.63
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Cmin(3,3,4) = 2.00
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Cmin(4,4,3) = 0.00
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Cmin(3,4,3) = 2.00
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Cmin(3,4,4) = 2.00
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lattce(3,5)='b1'
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delta(3,5)=+0.6
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alpha(3,5)=4.96
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re(3,5)=2.61
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Cmin(3,3,5) = 0.65
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Cmin(5,5,3) = 0.00
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Cmin(3,5,3) = 2.00
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Cmin(3,5,5) = 2.00
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lattce(4,5)='b1'
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delta(4,5)=+0.63
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alpha(4,5)=5.21
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re(4,5)=2.42
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Cmin(5,5,4)=0.00
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attrac(5,2) = 0.1
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repuls(5,2) = 0.1
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rc = 5.0
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ialloy=1
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augt1=0
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delr=0.25658351
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emb_lin_neg=1
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bkgd_dyn=1
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