Hf-Ta-C-N四元化合物的结构、力学及电子性质的第一性原理研究  

First-principles Study of Structures,Mechanical Properties and Electronic Properties of Quaternary Hf-Ta-C-N System

作　　者：程翔 冯军伟 Tikhonov Evgenii CHENG Xiang;FENG Junwei;EVGENII Tikhonov(Science and Technology College of NCHU,Gongqingcheng,Jiangxi 332020,China;Computer-automated Materials Design Laboratory,Xi’an,Shaanxi 710068,China;School of Materials Science and Engineering,Northwestern Polytechnical University,Xi’an,Shaanxi 710072,China)

机构地区：[1]南昌航空大学科技学院,江西共青城332020 [2]计算机自动化材料设计实验室,陕西西安710068 [3]西北工业大学材料学院,陕西西安710072

出　　处：《计算物理》2023年第1期40-46,共7页Chinese Journal of Computational Physics

基　　金：中央高校基本科研业务费专项资金资助项目。

摘　　要：基于进化算法和第一性原理计算,预测四元化合物Hf_(x)Ta_(8-x)C_(7)N(x=1~7)的晶体结构。与二元HfC和TaC的晶体结构相似,这些四元Hf_(x)Ta_(8-x)C_(7)N晶体结构属于岩盐结构。计算结果表明:随着有效价电子浓度(VEC)的增大,Hf_(x)Ta_(8-x)C_(7)N的体模量逐渐增大;当VEC等于8.875时,剪切模量和杨氏模量达到最大值;维氏硬度在VEC等于8.25时达到最大值。因此,可以通过VEC的设计,得到具有综合力学性质优异的四元Hf_(x)Ta_(8-x)C_(7)N化合物。计算Hf_(x)Ta_(8-x)C_(7)N的电子性质,并分析力学性质与电子性质之间的关系。Based on evolutionary algorithm and first-principles calculation,crystal structures of quaternary compound Hf_(x)Ta_(8-x)C_(7)N(x=1-7)were predicted.Similar to binary HfC and TaC,these compounds have a rock-salt structure.The calculation of mechanical properties shows that:With the increase of valence electron concentration(VEC),the bulk modulus of Hf_(x)Ta_(8-x)C_(7)N increased gradually;At VEC=8.875,the shear modulus and elastic modulus are the largest;The Vickers hardness reaches the maximum at VEC=8.25.Therefore,the quaternary Hf_(x)Ta_(8-x)C_(7)N compounds with excellent comprehensive mechanical properties can be obtained with the design of VEC.Finally,electronic properties of Hf_(x)Ta_(8-x)C_(7)N compounds were calculated.Relations between mechanical properties and electronic properties were analyzed.

关 键 词：Hf_(x)Ta_(8-x)C_(7)N 晶体结构预测 有效价电子浓度 第一性原理计算 

分 类 号：O641[理学—物理化学] O733[理学—化学]