A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases

摘要：

Energetics and electronic structures have been determined from first-principles calculations for Al2Ca AUCa Mg2Ca phases. These calculations show that Al2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al4Ca, finally Mg2Ca, which is also well explained through the densities of states (DOS) of these compounds.

作者: D.W.Zhou J.S.Liu P.Peng L.Chen Y.J.Hu

作者单位: State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changs School of Materials Science and Engineering, Hunan University, Changsha 410082, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 263-267

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）