Surface energy calculation of the bcc metals by using the MAEAM
Surface energy calculation of the bcc metals by using the MAEAM
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DOI：
10.1016/j.commatsci.2007.07.016
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发表时间：
2008-04
影响因子：
3.3
通讯作者：
Y. Wen;Jian-min Zhang
中科院分区：
文献类型：
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作者：
Y. Wen;Jian-min Zhang
用改进的分析型嵌入原子法（MAEAM）计算了体心立方碱金属Li、Na、K、Rb、Cs和体心立方过渡金属Fe、W、Mo、Cr、Ta、Nb、V的24个表面的表面能。碱金属中每个（hkl）面的表面能远低于过渡金属。对于所有bcc金属，三个低指数表面能E（110）s<E（100）s<E（111）的顺序与实验结果一致，E（110）s最低，E（111）s最高，但Nb的表面能最高。因此，从表面能最小化的角度来看，体心立方薄膜中的（110）织构应该是有利的，这也与实验结果相一致。对应于另一个表面的表面能随着（hkl）平面和（110）平面之间的角度的增加而线性增加。因此，表面取向与（110）的偏差可用于估计表面能的相对值。
The surface energies of 24 surfaces both for the bcc alkali metals Li, Na, K, Rb, Cs and for the bcc transition metals Fe, W, Mo, Cr, Ta, Nb and V have been calculated by using the modified analytical embedded-atom method (MAEAM). The surface energy of each (hkl) plane in alkali metals is much lower than that in transition metals. For all bcc metals, the order of three low-index surface energies E(110)s<E(100)s<E(111)sis in agreement with experimental results, E(110)sis the lowest and E(111)sexcept that in the case of Nb is the highest surface energy for various surfaces. So that from surface energy minimization, the (110) texture should be favorable in the bcc films which is also consistent with experimental results. The surface energy corresponding to the other surface increases linearly with increasing angle between the (hkl) planes and (110) plane. Therefore, a deviation of a surface orientation from (110) can be used to estimate the relative values of the surface energies.