高压物理学报

过渡金属锇在高压下的力学特性

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刘小妹 ¹ , 梁拥成 ² , 宋秋红 ²

高压物理学报 | 2008,22(3): 253-258

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高压物理学报 | 2008 , 22 (3) : 253 -258

过渡金属锇在高压下的力学特性

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刘小妹¹, 梁拥成², 宋秋红²

作者信息

^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

通讯作者:

梁拥成（1974—），男，博士，讲师，主要从事材料物性的第一性原理计算. E-mail：ycliang@shfu.edu.cn

作者简介:

刘小妹（1976—），女，硕士，讲师，主要从事断裂力学研究. E-mail：liuxm76@163.com

Mechanical Properties of Transition-Metal Osmium under High Pressure

Xiao-Mei LIU¹, Yong-Cheng LIANG², Qiu-Hong SONG²

Affiliations

^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

出版时间: 2008-09-05

文章导航

摘要

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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。

关键词

过渡金属锇 / 力学特性 / 高压 / 第一性原理计算

Abstract

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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.

Key words

transition-metal osmium / mechanical properties / high-pressure / first-principles calculations

引用本文

刘小妹, 梁拥成, 宋秋红. 过渡金属锇在高压下的力学特性. 高压物理学报, 2008 , 22 (3) : 253 -258 .

Xiao-Mei LIU, Yong-Cheng LIANG, Qiu-Hong SONG. Mechanical Properties of Transition-Metal Osmium under High Pressure[J]. Chinese Journal of High Pressure Physics, 2008 , 22 (3) : 253 -258 .

基金

收起

国家自然科学基金项目(10602023)
上海市教委科研创新项目(08YZ119)
上海市高校选拔培养优秀青年教师科研专项基金项目(2005xpyq32)
上海水产大学博士启动基金

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2008年第22卷第3期

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接收时间：2007-10-10
首发时间：2026-10-30
出版时间：2008-09-05

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出版历史

收稿日期：2007-10-10
修回日期：2008-01-09

基金

国家自然科学基金项目(10602023)

上海市教委科研创新项目(08YZ119)

上海市高校选拔培养优秀青年教师科研专项基金项目(2005xpyq32)

上海水产大学博士启动基金

作者信息

^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

通讯作者:

梁拥成（1974—），男，博士，讲师，主要从事材料物性的第一性原理计算. E-mail：ycliang@shfu.edu.cn

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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