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立方尖晶石C_3N_4硬度的理论研究 被引量：1

Theoretical Study of the Hardness of Cubic Spinel C_3N_4
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摘要 基于密度泛函理论的第一性原理,在广义梯度近似和局域密度近似下,计算了立方尖晶石C3N4的体变模量,切变模量和维氏硬度.结果表明:维氏硬度相对于体变模量和切变模量能更好地描述立方尖晶石C3N4的硬度,C3N4的维氏硬度约为72GPa,且有较高的电子密度,较短的键长和较大的共价性. The hardness of cubic spinel C3N4 was calculated by the microscopic model of hardness based on first-principles calculation.The calculated Vickers hardness was about 72 GPa, indicating that the cubic spinel C3N4 is a superhard material. Our calculation results also indicated a more important fact that three conditions should be met for a superhard material： relatively high bond density or electronic density, short bond length, and great degree of covalent bonding.
作者 林琳 陈洪
机构地区 西南大学物理科学与技术学院
出处 《西南大学学报（自然科学版）》 CAS CSCD 北大核心 2007年第5期9-12,共4页 Journal of Southwest University(Natural Science Edition)
关键词 立方尖晶石C3N4 硬度 密度泛函理论 spinel-C3N4 hardness density-functional theory
分类号 O471.1 [理学—半导体物理]
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参考文献9

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西南大学学报（自然科学版）
2007年 第5期

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