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
Lattice-Inversion Embedded-Atom-Method Interatomic Potentials for Group-VA Transition Metals
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
摘要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.
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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