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中国物理学会期刊

Cu表面弛豫和自扩散机制的修正嵌入原子法模拟

CSTR: 32037.14.aps.46.1161

MODIFIED EMBEDDED-ATOM METHOD FOR SIMULATING THE MULTILAYER RELAXATION AND SELF-DIFFUSION OF COPPER

CSTR: 32037.14.aps.46.1161
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  • 利用角度修正的嵌入原子方法研究了Cu(100),(110),(111)和(311)等8个面的弛豫,得到了与实验符合较好的结果.然后研究了Cu(100)面上的自扩散机制,得到了与实验和局域密度近似计算相符合的结论.还计算了(110)和(111)面的扩散势垒

     

    The multilayer relaxation of Cu(100),(110),(111)and(311) surfaces are calculated- using the modified embedded atom method,from which the results obtained are in good agreement with the experiments. The self-diffusion mechanisms on the Cu(100) surface are investigated,and the result is colse to the available experimental data and that obtained by local density approximation method.In addition,the diffusion barrier heights on Cu(110) and (111) surface are predicted.

     

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