First-principles prediction of low shear-strain resistance of Al3BC3:A metal borocarbide containing short linear BC2 units

摘要：

The elastic stiffness and shear deformation mode of Al3iBC3, a metal borocarbide containing linear C-B-C units, are studied based on the first-principles total energy calculations. The predominant effect of C-B-C units on mechanical properties is reported by leading to low shear modulus. The low shear-strain resistance originates from the deformation mode as follows: the rigid linear C-B-C units tilt with respect to the c direction easily, and the corner-sharing A15C bipyramid slabs simultaneously slide along the basal plane with low resistance. The proposed deformation mode may be universal for the ternary metal borocarbides family containing short linear C-B-C units.

作者: Jingyang Wang Yanchun Zhou Ting Liao Zhijun Lin

作者单位: Shenyang National Laboratory for Materials Science, Institute of Metal Research,Chinese Academy of Sciences, Shenyang 310016, China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 283-285

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）