A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases

作     者：周惦武 刘金水 彭平 ZHOU Dian-wu;LIU Jin-shui;PENG Ping

作者机构：湖南大学汽车车身先进设计制造国家重点实验室长沙410082 

基　　金：Project (200805321032) supported by Doctoral Fund of Ministry of Education of China Project (51071065) supported by the National Natural Science Foundation of China Project (71075003) supported by the Science Fund of State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, China 

出 版 物：《Transactions of Nonferrous Metals Society of China》 (中国有色金属学报（英文版）)

年 卷 期：2011年第21卷第12期

页      码：2677-2683页

摘      要：The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

主 题 词：magnesium alloy first-principles calculation electronic structure elastic property 

学科分类：0806[工学-电气类] 08[工学] 0818[工学-交通运输类] 0815[工学-矿业类] 0805[工学-能源动力学] 080502[080502] 0813[工学-化工与制药类] 0703[理学-化学类] 0814[工学-地质类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1016/S1003-6326(11)61110-2

馆 藏 号：203743190...