第一性原理对Zr_(1-x)Nb_xC碳化物力学性能的分析  

First Principles Analysis of Mechanical Properties of Zr1-xNbxC Carbides

作　　者：朱弘伟 马文睿 张昊 夏书乐 李浩楠 董继宇 ZHU Hongwei;MA Wenrui;ZHANG Hao;XIA Shue;LI Haonan;DONG Jiyu(School of Physics and Electronic Science,Shanxi Datong University,Datong Shanxi,037009;Shanxi Center of Technology In‐novation for Magnesium Alloy New Materials and Forming,Datong Shanxi,037009;Teaching Quality Monitoring and Supervi‐sion Center,Shanxi Datong University,Datong Shanxi,037009;CITIC Dicastal Co.,Ltd.,Qinhuangdao Hebei,066004;School of Materials Science and Engineering,Yanshan University,Qinhuangdao Hebei,066004)

机构地区：[1]山西大同大学物理与电子科学学院,山西大同037009 [2]镁合金新材料及成形山西省技术创新中心,山西大同037009 [3]山西大同大学教学质量监控与督导中心,山西大同037009 [4]中信戴卡股份有限公司,河北秦皇岛066004 [5]燕山大学材料科学与工程学院,河北秦皇岛066004

出　　处：《山西大同大学学报（自然科学版）》2024年第3期45-49,共5页Journal of Shanxi Datong University(Natural Science Edition)

基　　金：山西大同大学青年项目[2022Q14]、[2022Q32];山西大同大学博士科研启动项目[2019-B-05];山西省高校科技创新项目[2022L421];山西省科研启动项目[606-02010348]。

摘　　要：ZrC和NbC作为结构材料中常见的第二相强化颗粒,具有高硬度、高熔点以及高比模量的特点,此外还具有相同的晶胞结构。采用基于密度泛函理论的第一性原理计算方法,构建了Zr_(1-x)Nb_(x)C(x=0,0.25,0.5,0.75,1)的晶胞模型,并分析了其物理化学性质,在理论上证明了该类碳化物具有很好的机械稳定性。通过弹性常数的计算得到体模量、剪切模量及泊松比等力学性能,计算结果表明该类碳化物均为脆性相,其中Zr_(0.25)Nb_(0.75)C的抗剪切和抗拉能力最高,同时拥有最高的应变能和硬度,NbC表现出最高的塑性和熔点。ZrC and NbC,as common second phase strengthening particles in structural materials,have the characteristics of high hardness,high melting point and high specific modulus.In addition,they also have the same cell structure.In this paper,crystal cell model of 了Zr_(1-x)Nb_(x)C(x=0,0.25,0.5,0.75,1)were constructed and the physical and chemical properties were analyzed using the first principle calculation method based on density functional theory,and theoretically proving that this type of carbide has good me‐chanical stability.The mechanical properties such as bulk modulus,shear modulus,and Poisson's ratio were obtained through the cal‐culation of elastic constants.The calculation results showed that this type of carbide is a brittle phase,among which Zr_(0.25)Nb_(0.75)C has the highest shear and tensile resistance,as well as the highest strain energy and hardness.NbC exhibits the highest plasticity and melting point.

关 键 词：第一性原理 碳化物 机械稳定性 力学性能 

分 类 号：O482.1[理学—固体物理]