Multilayer relaxation of fcc metals (001) surface: A modified embedded atom method study |
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| Authors: | Jian-Min Zhang Yu Shu |
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| Institution: | a College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, People's Republic of China
b State-Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, People's Republic of China |
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| Abstract: | The (001) surface multilayer relaxation results calculated by the modified embedded atom method (MEAM) show that Ni, Al, Rh and Ir (001) surface are ‘anomalous’ outward relaxation, while Cu, Ag, Au, Pd, Pt and Pb (001) surface are inward relaxation. For the inward relaxation metals, the relaxation between the first two layers increase for the 3d, 4d and 5d metals at the same column in the periodic table, successively. The expansion (contraction) between the first two layers at fcc (001) surfaces is accompanied by the decrease (increase) in the electronic density at the lattice of the first two layers. The surface energies results show that the surface energies decrease for all fcc (001) surfaces due to relaxation, whereas the changes not more than 5%. |
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| Keywords: | 68 35 Md 73 21 Ac 82 45 Jn |
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