National Key Research and Development Program of China [2016YFB0200504]; Bureau of International Cooperation, Chinese Academy of SciencesChinese Academy of Sciences [113462KYSB20160040]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11747306]
机构署名：
本校为其他机构
院系归属：
理学院
摘要：
First principles calculations have been performed to investigate the synergetic effect of H and He impurities with vacancies in Ti 3 AlC 2 . The configurations and energetics of H n -He-V Al complexes (n ≤ 4) and He-He/He-H/H-H interactions have been studied. It is found that the impurity H atom prefers to occupy the tetrahedral interstitial site (I tetr -3), but the He atom prefers to occupy the octahedral interstitial site (I oct -4) in perfect Ti 3 AlC 2 . Within a pre-existing Al vacancy, the most favorable site for a He atom is close to t...
