过渡金属锇在高压下的力学特性

刘小妹; 梁拥成; 宋秋红

doi:10.11858/gywlxb.2008.03.005

过渡金属锇在高压下的力学特性

doi: 10.11858/gywlxb.2008.03.005

1.
上海工程技术大学基础教学学院，上海 201620；
2.
上海水产大学工程学院，上海 200090

详细信息

通讯作者:
梁拥成

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出版历程
- 收稿日期: 2007-10-10
- 修回日期: 2008-01-09
- 发布日期: 2008-09-05

Mechanical Properties of Transition-Metal Osmium under High Pressure

1.
College of Fundamental Studies, Shanghai University of Engineering Science, Shanghai 201620, China;
2.
College of Engineering Science and Technology, Shanghai Fisheries University, Shanghai 200090, China

More Information

Corresponding author: LIANG Yong-Cheng

摘要

摘要: 基于密度泛函理论平面波赝势法的第一性原理计算，研究了过渡金属锇在高压下的状态方程、弹性常数和其它力学性质。计算结果表明：过渡金属锇具有很高的体积模量B0（423.9 GPa）和弹性常数C11（771.3 GPa）与C33（852.0 GPa），与金刚石的（B0=452.8 GPa，C11=C33=1 082.9 GPa）比较，具有超低压缩特性；表征材料抵抗剪切变形能力的弹性常数C44（269.8 GPa）和切变模量（276.8 GPa）只有金刚石的（C44=586.9 GPa，G=537.5 GPa）一半，而所成的又是纯金属键，因此锇不具有超硬性。最后，定性分析了它的高体积模量和低硬度的微观电子机制，这对于设计与合成新的超硬性材料具有启发意义。
- 过渡金属锇 /
- 力学特性 /
- 高压 /
- 第一性原理计算
Abstract: The equation of states, elastic constants and other mechanical properties of transition-metal osmium under high-pressure are studied by the first-principles plane-wave pseudopotential calculations based on the density functional theory (DFT). The calculated results indicate that osmium has high bulk modulus B0 (423.9 GPa) and large elastic constants C11 (771.3 GPa) and C33 (852.0 GPa) comparable to diamond (B0=452.8 GPa, C11=C33=1 082.9 GPa), so it is an ultralow-compressible material. However, its elastic constant C44 (269.8 GPa) and shear modulus G (276.8 GPa), which indirectly measure hardness, are half of those of diamond (C44=586.9 GPa, G=537.5 GPa). Because of its pure metallic bonds, it may not be superhard material. The microscopic mechanism of high bulk modulus and low hardness can be understood from the analysis for electronic structures, and it helps to design and synthesize new superhard material.
- transition-metal osmium /
- mechanical properties /
- high-pressure /
- firstprinciples calculations

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