Structural and mechanical stability of rare-earth diborides

作     者：Haci Ozisik Engin Deligoz Kemal Colakoglu Gokhan Surucu 

作者机构：Department of Computer and Instructional Technologies Teaching Aksaray University Department of Physics Aksaray University 68100 Aksaray Turkey Department of Physics Gazi University Teknikokullar 06500 Ankara Turkey 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2013年第22卷第4期

页      面：369-376页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：ab initio calculations elastic properties hardness rare-earth diborides 

摘      要：Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2 , where X=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2 , ReB2 , and orthorhombic OsB2 -type structures. The lattice parameters, bulk modulus, bond distances, second order elastic constants, and related polycrystalline elastic moduli （e.g., shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, sound velocities） were calculated. Our results indicate that these compounds are mechanically stable in the considered structures, and according to ＂Chen’s method＂, the predicted Vickers hardness shows that they are hard materials in AlB2 - and OsB2 -type structures.