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2013.08.15 12:32
Conversion Program
(*.223.63.194) 조회 수 9857 추천 수 0 댓글 3
Conversion program to make LAMMPS 2NN MEAM parameters using KISSMD parameter.
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While attempting to validate the parameters for Ti-Al in "Atomistic modeling of the Ti-Al binary system" using LAMMPS, I found that the value of alpha that is calculated for the binary by the spreadsheet is too high by a factor of sqrt (1.60218) due to Ec not being converted from eV to SI units. After adjusting alpha, I can now reproduce the enthalpy of mixing curve in the paper. To get the correct alpha after conversion, you can divide the value of B that is input by 1.60218.
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Dear all,
How can I validate the parameters for Fe-Nb-C in "Modified embedded-atom method interatomic Potentials for the Nb-C, Nb-N, Fe-Nb-C and Fe-Nb-N Systems "? -
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Dear all,
How can I validate the parameters for Fe-Nb-C in "Modified embedded-atom method interatomic Potentials for the Nb-C, Nb-N, Fe-Nb-C and Fe-Nb-N Systems "?
LAMMPS Examples
for 2NN MEAM
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