First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

作     者：Ning-Ning Zhang Yu-Juan Zhang Yu Yang Ping Zhang Chang-Chun Ge 张宁宁;张玉娟;杨宇;张平;葛昌纯

作者机构：School of Materials Science and Engineering University of Science and Technology Beijing (USTB) LCP Institute of Applied Physics and Computational Mathematics 

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

年 卷 期：2019年第28卷第4期

页      面：293-299页

核心收录：

学科分类：07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by the Beijing Municipal Natural Science Foundation,China(Grant No.2182042) the National Natural Science Foundation of China(Grant Nos.11875004,11505006,and 11604008) 

主　　题：first-principles calculation tungsten zirconium elastic properties 

摘      要：The structural, mechanical and electronic properties of W_(1-x)Zr_x(x=0.0625, 0.125, 0.1875, 0.25, 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W–Zr binary substitutional solid solution remaining bcc structure can be formed at an atom level. In addition, the derived bulk modulus(B), shear modulus(G), Young s modulus(E) for each of W–Zr alloys decrease gradually with the increase of Zr concentration, suggesting that W alloying with higher Zr concentration becomes softer than pure W metal. Based on the mechanical characteristic B/G ratio, Poisson s ratio υ and Cauchy pressure C, all W_(1-x)Zr_x alloys are regarded as ductile materials. The ductility for each of those materials is improved with the increase of Zr concentration. The calculated density of states indicates that the ductility of W_(1-x)Zr_x is due to the fact that the bonding in the alloy becomes more metallic through increasing the Zr concentration in tungsten. These results provide incontrovertible evidence for the fact that Zr has a significant influence on the properties of W.