Chin. Phys. Lett.  2011, Vol. 28 Issue (12): 123402    DOI: 10.1088/0256-307X/28/12/123402
ATOMIC AND MOLECULAR PHYSICS |
Lattice-Inversion Embedded-Atom-Method Interatomic Potentials for Group-VA Transition Metals
YUAN Xiao-Jian1,2**, CHEN Nan-Xian1,3, SHEN Jiang1
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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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.
Keywords: 34.20.Cf      61.66.Bi      68.35.Md      61.72.Jd     
Received: 24 July 2011      Published: 29 November 2011
PACS:  34.20.Cf (Interatomic potentials and forces)  
  61.66.Bi (Elemental solids)  
  68.35.Md (Surface thermodynamics, surface energies)  
  61.72.jd (Vacancies)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/28/12/123402       OR      https://cpl.iphy.ac.cn/Y2011/V28/I12/123402
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YUAN Xiao-Jian
CHEN Nan-Xian
SHEN Jiang
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