新型超硬材料z-BC2N的弹性、硬度与热导率研究

doi:10.15541/jim20140463

无机材料学报 ›› 2015, Vol. 30 ›› Issue (5): 467-473.DOI: 10.15541/jim20140463 CSTR: 32189.14.10.15541/jim20140463

新型超硬材料z-BC₂N的弹性、硬度与热导率研究

王军朋, 李凤, 敖靖, 焦丽娜, 李春梅, 陈志谦

(西南大学材料与能源学部, 重庆 400715)

收稿日期:2014-09-15 修回日期:2014-11-19 出版日期:2015-05-20 网络出版日期:2015-04-28
作者简介:王军朋(1990–), 男, 硕士研究生. E-mail: yykxwjp@126.com
基金资助:
国家自然科学基金(51171156); 中央高校基础研究基金(XDJK2004C008); 重庆市科技项目CSTC2012GGYS5001, CSTC2013JCYJYS5002)

Investigation of Elastic Properties, Hardness and Thermal Conductivity of New Superhard Material z-BC₂N

WANG Jun-Peng, LI Feng, AO Jing, JIAO Li-Na, LI Chun-Mei, CHEN Zhi-Qian

(Faculty of Materials and Energy, Southwest University, Chongqing 400715, China)

Received:2014-09-15 Revised:2014-11-19 Published:2015-05-20 Online:2015-04-28
About author:WANG Jun-Peng. E-mail: yykxwjp@126.com
Supported by:
National Natural Science Foundation of China (51171156); Fundamental Research Funds for the Central Universities (XDJK2004C008); Chongqing Scientific and Technological Projects (CSTC2012GGYS5001, CSTC2013 JCYJYS5002)

摘要/Abstract

摘要：

采用第一性原理计算研究了超硬材料z-BC₂N的弹性各向异性性质、应力-应变关系、硬度及最小热导率性质。计算得到的晶体力学行为判据B/G为0.87, 泊松比为0.084, 普适弹性各向异性指数为0.09992。[100]晶向上最大拉伸强度达到180 GPa, 应变方向上最大剪切强度达到160 GPa, 维氏硬度值为77.07 GPa。基于Cahill模型得到的最小热导率为6.811 W/(m·K)。结果表明: z-BC₂N是脆性材料且力学稳定性良好, 有非常高的拉伸强度、剪切强度, 体弹模量为各向同性, 杨氏模量各向异性程度不大。z-BC₂N的最小热导率低于金刚石的最小热导率。

关键词: 超硬材料, 弹性性质, 各向异性, 热导率

Abstract:

Based on the first-principles calculations, the elastic anisotropic properties, stress-strain relationship, hardness and minimum thermal conductivity of the superhard material z-BC₂N were investigated. Results show that the Pugh criterion B/G is 0.87, Poisson ratio is 0.084, and the universal elastic anisotropy index AU equals to 0.09992. The ultimate tensile strength along [100] crystal orientation is up to 180 GPa while the shear intensity ofdirection peaks at 160 GPa, and 77.07 GPa for the Vickers hardness of z-BC₂N. Based on Cahill model the calculated minimum thermal conductivity is 6.811 W/(m·K). Those data indicate that z-BC₂N belongs to brittle material with excellent mechanical properties such as the outstanding tensile strength and shear intensity, its bulk modulus is exactly isotropic and the Young's modulus witnesses a significant trend to be isotropic. Besides, z-BC₂N possesses a lower minimum thermal conductivity compared with diamond.

Key words: superhard materials, elastic constants, anisotropy, thermal conductivity

中图分类号:

TB321

王军朋, 李凤, 敖靖, 焦丽娜, 李春梅, 陈志谦. 新型超硬材料z-BC₂N的弹性、硬度与热导率研究[J]. 无机材料学报, 2015, 30(5): 467-473.

WANG Jun-Peng, LI Feng, AO Jing, JIAO Li-Na, LI Chun-Mei, CHEN Zhi-Qian. Investigation of Elastic Properties, Hardness and Thermal Conductivity of New Superhard Material z-BC₂N[J]. Journal of Inorganic Materials, 2015, 30(5): 467-473.

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新型超硬材料z-BC₂N的弹性、硬度与热导率研究

Investigation of Elastic Properties, Hardness and Thermal Conductivity of New Superhard Material z-BC₂N

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