[1]李青,王洪超,屈年瑞,等.新型四方相I42m-BCN力学性能的第一性原理研究[J].燕山大学学报,2018,42(6):519-524.[doi:10.3969/j.issn.1007-791X.2018.06.007]
 LI Qing,WANG Hongchao,QU Nianrui,et al.First principles study on mechanical properties of new square phase I42m-BCN[J].Journal of YanShan University,2018,42(6):519-524.[doi:10.3969/j.issn.1007-791X.2018.06.007]
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新型四方相I42m-BCN力学性能的第一性原理研究
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《燕山大学学报》[ISSN:1007-791X/CN:13-1219/N]

卷:
42
期数:
2018年第6期
页码:
519-524
栏目:
材料科学与工程
出版日期:
2018-11-30

文章信息/Info

Title:
First principles study on mechanical properties of new square phase I42m-BCN
文章编号:
1007-791X(2018)06-0519-06
作者:
李青王洪超屈年瑞李志平*
燕山大学 环境与化学工程学院,河北 秦皇岛 066004
Author(s):
LI QingWANG HongchaoQU NianruiLI Zhiping
School of Environmental and Chemical Engineering,Yanshan University,Qinhuangdao,Hebei 066004,China
关键词:
超硬材料第一性原理硼碳氮电子结构力学性能
Keywords:
super-hard materialsfirstprinciplesboron-carbon-nitrogenelectronic structuremechanical properties
分类号:
O69
DOI:
10.3969/j.issn.1007-791X.2018.06.007
文献标志码:
A
摘要:
本文利用基于密度泛函理论的第一性原理方法计算了新型硼碳氮材料I42m-BCN的电子结构、弹性性质、理想拉伸强度和理论硬度。计算结果显示I42m-BCN为力学稳定结构,体积模量350.9 GPa,剪切模量334.9 GPa,维氏硬度值为65.3 GPa,能带间隙为3.05 eV,是一种直接带隙半导体。I42m-BCN是具有优良力学性能的潜在超硬材料,在12 GPa以上压力条件下有望由g-BCN合成出。
Abstract:
The electronic structure,elastic properties,ideal tensile strength and theoretical hardness of new boron-carbon-nitrogen materials I42m-BCN are calculated by using the first principle calculation method based on density functional theory.The results show that the material I42m-BCN is a stable mechanical structure with bulk modulus of 350.9 GPa,shear modulus of 334.9 GPa,Vickers hardness value of 65.3 GPa and a direct band gap value of 3.05 eV.It is a potential super-hard semiconductor material with excellent mechanical properties.It is expected to be synthesized by g-BCN under pressure above 12 GPa.

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备注/Memo

备注/Memo:
收稿日期:2018-03-05        责任编辑:王建青
基金项目:河北省自然科学基金资助项目(B02015203096)
作者简介:李青(1982-),女,山东诸城人,博士,讲师,主要研究方向为材料预测;*通信作者:李志平(1975-),男,河北秦皇岛人,博士,副教授,主要研究方向为超硬材料,Email:lzp@ysu.edu.cn。
更新日期/Last Update: 2019-01-10