| ATOMIC AND MOLECULAR PHYSICS |
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Lattice-Inversion Embedded-Atom-Method Interatomic Potentials for Group-VA Transition Metals |
| YUAN Xiao-Jian1,2**, CHEN Nan-Xian1,3, SHEN Jiang1
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1Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083
2Department of Applied Physics, Hunan University, Changsha 410082
3Department of Physics, Tsinghua University, Beijing 100084
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| Cite this article: |
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YUAN Xiao-Jian, CHEN Nan-Xian, SHEN Jiang 2011 Chin. Phys. Lett. 28 123402 |
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Abstract The lattice-inversion embedded-atom-method (LI-EAM) interatomic potential we developed previously [J. Phys.: Condens. Matter 22 (2010) 375503] is extended to group-VA transition metals (V, Nb and Ta). It is found that considering interatomic interactions up to appropriate-distance-neighbor atoms is crucial to constructing accurate EAM potentials, especially for the prediction of surface energy. The LI-EAM interatomic potentials for group-VA transition metals are successfully built by considering interatomic interactions up to the fifth neighbor atoms. These angular-independent potentials drastically promote the accuracy of the predicted surface energies, which match the experimental results well.
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| Keywords:
34.20.Cf
61.66.Bi
68.35.Md
61.72.Jd
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Received: 24 July 2011
Published: 29 November 2011
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