Anisotropy analysis of the surface energy of hcp (c/a < 1.633) metals

作者：Wang, Dou-Dou; Zhang, Jian-Min^*; Xu, Ke-Wei

来源：Surface Science, 2006, 600(15): 2990-2996.

DOI：10.1016/j.susc.2006.05.012

• hcp metals
• surface energy
• MEAM
• calculation

In this paper, anisotropy of the surface energy of 5 hcp metals Be, Hf, Ru, Ti and Y have been analyzed. The surface energies of three kinds of representative surfaces, (h 0 l), (h h l) and (h k 0) belong to [0 1 0], [1 (1) over bar 0] and [0 0 1] crystal band, respectively, have been calculated using the modified embedded atom method. For all 5 hcp metals, the (1 1 0) plane has the minimum surface energy in all 35 surfaces studied. Considering surface energy minimization solely, the (1 1 0) texture should be favorable in the hcp films. The fact that the short termination corresponds to much lower surface energy than long one implies the former is more stable for those surfaces having two possible terminations. Such as the prism plane (1 0 0), only the short termination was observed in experiment.

• 出版日期2006-8-1
• 单位陕西师范大学; 西安交通大学