CASTEP Calculation of Surface Energy of α-Al2O3

摘要：

　　First principles calculations were run on bulk and the (110),(001),(012),(113) surfaces of α-Al2O3 in order to examine the growth habit of α-Al2O3 crystals.The Materials Studio package was used,specifically the program CASTEP,utilizing Perdew Burke Ernzerh of exchange-correlation pseudo-potentials.The calculation results shows that the ranking of the face energy on different crystal face are E(001)< E(113)< E(012)< E(110) which is in good agreement with experiment phenomenon observed that the ranking of the growth rates of different crystal faces are V(001) < V(113)< V(012)< V(110).

关键词： CASTEP Alumina Surface energy

作者: Liang Yan Yuan Chen Da Ming Tong Jian Feng

作者单位: Beijing Institute of Aeronautic Material,Beijing 100095,China

会议类型: 国际会议

会议名称: The Seventh China International Conference on High-Performance Ceramics (第七届先进陶瓷国际研讨会(CICC-7))

会议地点: 厦门

会议语种:英文

页码: 490-493

在线出版日期: 2011-11-04（万方平台首次上网日期，不代表论文的发表时间）