Calculation of the surface energy of bcc metals by using the modified embedded‐atom method
Calculation of the surface energy of bcc metals by using the modified embedded‐atom method
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DOI：
10.1002/sia.1587
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发表时间：
2003-08
影响因子：
1.7
通讯作者：
Jian-min Zhang;F. Ma;K. Xu
中科院分区：
文献类型：
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作者：
Jian-min Zhang;F. Ma;K. Xu
用改进的嵌入原子法计算了体心立方金属Li、Na、K、V、Nb、Ta、Cr、Mo、W和Fe的24个表面的表面能。结果表明，对于大多数bcc金属，最低的表面能对应于bcc晶格预测的(110)面，最高的表面能对应于(433)面。从表面能最小化的角度来看，体心立方薄膜的(110)织构是有利的。这与实验结果是一致的。版权所有©2003 John Wiley&Sons，Ltd.
The surface energies for 24 surfaces of bcc metals Li, Na, K, V, Nb, Ta, Cr, Mo, W and Fe have been calculated by using the modified embedded‐atom method. The results show that for most bcc metals the lowest surface energies correspond to the (110) surface, as predicted from the bcc lattice, and the highest surface energies correspond to the (433) surface. From surface energy minimization, the (110) texture should be favourable in the bcc films. This is consistent with experimental results. Copyright © 2003 John Wiley & Sons, Ltd.