压强及W含量对Mo-W固溶体力学性能参数影响的第一性原理计算研究  

A first-principles study ofthe influence of pressure and W content on mechanical properties of Mo-W solid solution

作　　者：周少兰 李忠盛[1] 丛大龙[1] 冉旭东 韦禹 陈汉宾[1] ZHOU Shaolan;LI Zhongsheng;CONG Dalong;RAN Xudong;WEI Yu;CHEN Hanbin(Southwest Technology and Engineering Research Institute,Chongqing 400039,China;College of Materials Science and Engineering,Chongqing University,Chongqing 400044,China)

机构地区：[1]西南技术工程研究所,重庆400039 [2]重庆大学材料科学与工程学院,重庆400044

出　　处：《功能材料》2025年第2期2110-2119,共10页Journal of Functional Materials

基　　金：国家科学技术发展计划(HDH59020303)。

摘　　要：采用基于密度泛函理论的第一性原理方法,通过虚拟晶体近似构建Mo-x%W(x=0~100,10为步长)模型,计算0、10、20、30 GPa下Mo-W合金的弹性常数、体积模量、剪切模量、弹性模量、泊松比以及态密度等性质参数,研究结果表明:随着压强的增加,Mo-W合金的晶格常数降低,而晶格常数随W含量呈线性增加;在0~30 GPa内,Mo-W合金保持力学稳定,同时Mo-W合金的弹性常数、弹性模量均随压强的增加而增加。随着W含量的增加,Mo-W合金的体模量呈递增趋势,而剪切模量和弹性模量则先增加后降低再增加,Mo-W合金韧性整体呈降低的趋势;当W含量在30%~40%时,Mo-W合金硬度最高,耐磨性最好。In order to obtain the effect of W content on the mechanical properties of Mo-W alloys under high pressure,this study using first-principle calculation based on density functional theory.The Mo-x%W(x=0-100,10 as the step size)model was approximated by virtual crystal approximate method,and the elastic constant,volume modulus,shear modulus,elastic modulus,Poisson's ratio and density of states of Mo-W alloy were calculated at 0,10,20 and 30 GPa.The results showed that with the increase of pressure,the lattice constant of Mo-W alloy decreases,while the lattice constant increases linearly with the content of W.Within 0-30 GPa,the mechanical stability of Mo-W alloy is maintained,and the elastic constant and elastic modulus of Mo-W alloy increase with the increase of pressure.With the increase of W content,the bulk modulus of Mo-W alloy increases,while the shear modulus and elastic modulus increase first and then decrease and then increase.The toughness of Mo-W alloy decreases as a whole.When the content of W is 30-40%,the hardness of Mo-W alloy is the highest and the wear resistance is the best.This study provides a theoretical basis for further optimization of Mo-W alloy.

关 键 词：第一性原理 虚拟晶体近似 Mo-W合金力学性质 

分 类 号：O73[理学—晶体学]