合金化元素对W-Cu体系多类界面特征影响的第一性原理计算

盖逸冰, 唐法威, 侯超, 吕皓, 宋晓艳

First-Principles Calculation on the Influence of Alloying Elements on Interfacial Features of W-Cu System

GAI Yibing, TANG Fawei, HOU Chao, LU Hao, SONG Xiaoyan

表1 W(111)/Cu(111)相界模型中各类价键对应的Mulliken布居值和键长

Table 1 Mulliken populations and bond lengths correspo-nding to various bonds in the W(111)/Cu(111) interface model

Bond type Mulliken population Bond length / nm Cu—W 0.25 0.256 Cu—Cu 0.10~0.70 0.256~0.266 W—W 0.90~1.80 0.266~0.300