NaCl型过渡金属碳化物稳定性及力学性质的第一性原理计算

材料导报

2022, Vol. 36

Issue (Z1): 21090072-6

无机非金属及其复合材料

NaCl型过渡金属碳化物稳定性及力学性质的第一性原理计算

温希平¹, 唐帅¹, 彭庆², 张宪法¹, 李林鲜¹, 刘振宇¹, 王国栋¹

1 东北大学轧制及连轧自动化国家重点实验室,沈阳 110819
2 法赫德国王石油矿产大学物理系,沙特阿拉伯达兰 31261

First-principles Calculations on the Stability and Mechanical Properties of NaCl-type Transition Metal Carbides

WEN Xiping¹, TANG Shuai¹, PENG Qing², ZHANG Xianfa¹, LI Linxian¹, LIU Zhenyu¹, WANG Guodong¹

1 State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, China
2 Department of Physics, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia

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摘要采用基于密度泛函理论的第一性原理赝势平面波方法,对比研究了六种NaCl型过渡金属碳化物MC(M=Ti, Zr, V, Nb, Cr, Mo)的结构、力学与动力学稳定性。基于PBE交换关联泛函的赝势,对NaCl型MC进行了结构优化,计算了不同碳化物的形成能和结合能,结果表明ZrC的晶体结构最稳定,MoC最不稳定。比较研究了六种过渡金属碳化物的弹性常数、弹性模量、硬度、脆韧性等力学性质,结果表明MC均具有力学稳定性。在六种MC中,只有MoC的声子谱有虚频,说明MoC动力学不稳定。通过差分电荷密度和态密度,对MC的电子性质和成键行为进行了讨论。本工作计算结果与实验数据和前人理论计算结果基本吻合。

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	王国栋

关键词: 第一性原理 NaCl型碳化物稳定性力学性质声子谱

Abstract: Based on the first-principles calculation within the frame of density functional theory, the stability of the structure, mechanics and dynamics of six types of NaCl-type transition metal carbides MC (M=Ti, Zr, V, Nb, Cr, Mo) were calculated. The NaCl cubic structure of MC was optimized, and the formation and binding energies of different carbides were calculated. The result shows that ZrC has the highest stability while MoC has the lowest stability. The mechanical properties of transition metal carbides, such as elastic constant, elastic modulus, hardness, brittleness and toughness, were comparatively studied, and the results show that all the six carbides are mechanically stable. The phonon spectrum of MoC has an imaginary frequency, indicating that MoC is dynamically instable in rocksalt struture. The electronic properties and bonding behavior of MC were discussed through differential charge density map and bader charge analysis. The calculation results in this paper are consistent with the experimental and previous theoretical calculation results.

Key words: first-principles NaCl-type carbides stability mechanical property phonon spectra

出版日期: 2022-06-05 发布日期: 2022-06-08

ZTFLH:

TG148

基金资助: 国家自然科学基金项目(51774083;51774082

通讯作者: tangshuai@ral.neu.edu.cn

作者简介: 温希平,2019年7月毕业于哈尔滨理工大学,获得本科学士学位。2019年9月入学东北大学攻读材料科学与工程硕士学位。主要研究方向为金属材料的第一性原理计算。
唐帅,2004年东北大学冶金工程专业本科毕业,2011年博士毕业,现为东北大学副教授、硕士研究生导师。获得省部级科技进步奖5项,其中1等奖3项。授权发明专利5项,结合科研在国内外学术刊物上发表SCI论文80余篇,发表学术著作1部。

引用本文:

温希平, 唐帅, 彭庆, 张宪法, 李林鲜, 刘振宇, 王国栋. NaCl型过渡金属碳化物稳定性及力学性质的第一性原理计算[J]. 材料导报, 2022, 36(Z1): 21090072-6.
WEN Xiping, TANG Shuai, PENG Qing, ZHANG Xianfa, LI Linxian, LIU Zhenyu, WANG Guodong. First-principles Calculations on the Stability and Mechanical Properties of NaCl-type Transition Metal Carbides. Materials Reports, 2022, 36(Z1): 21090072-6.

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http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2022/V36/IZ1/21090072

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