Development of the interatomic potentials for W-Ta system
Computational Materials Science(2019)
摘要
•New interatomic potentials of Ta-Ta and W-Ta based on F-S formalism have been developed.•The formation energies of point defects and the non-degenerate core structure of a 1/2 〈1 1 1〉 screw dislocation in Ta bulk are well reproduced.•The developed potentials have high accuracy and good transferbility.•These potentials are applicable for describing the evolution of point defects in Ta and W-Ta alloys.
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关键词
W-Ta,Interatomic potential,Radiation defects,Molecular dynamics simulation
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