Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM |
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| Authors: | Zhang Jian-Min Huang Yu-Hong Xu Ke-Wei and Ji Vincent |
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| Affiliation: | College of Physics and Information Technology, Shannxi Normal University, Xian 710062, China; State Key Laboratory for Mechanical Behavior of Materials,Xian Jiaotong University, Xian 710049, China; LIM UMR 8006 ENSAM, 151 bd. de L'H?pital, Paris 75013, France |
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| Abstract: | This paper reports that an atomic scale study of \bar {1}10]
symmetrical tilt grain
boundary (STGB) has been made with modified analytical embedded atom
method (MAEAM) for 44 planes in three noble metals Au, Ag and Cu. For
each metal, the energies of two crystals ideally joined together are
unrealistically high due to very short distance between atoms near
the grain boundary (GB) plane. A relative slide between grains in the
GB plane results in a significant decrease in GB energy and a minimum
value is obtained at specific translation distance. The minimum
energy of Cu is much higher than that of Ag and Au, while the minimum
energy of Ag is slightly higher than that of Au. For all the three
metals, the three lowest energies correspond to identical (111),
\mbox(113) and \mbox(331) boundary successively for two
translations considered; from minimization of GB energy, these
boundaries should be preferable in \bar {1}10] STGB for noble
metals. This is consistent with the experimental results. In
addition, the minimum energy increases with increasing reciprocal
planar coincidence density \Sigma, but decreases with
increasing relative interplanar distance d /a. |
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| Keywords: | noble metals STGB grain boundary energy translation MAEAM |
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