高压物理学报

压力对六角密堆结构金属锂弹性的影响

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陈长波 ¹ , 崔田 ¹ , 刘志明 ¹ , 邹广田 ¹ , 韦孟伏 ² , 陈长安 ²

高压物理学报 | 2005,19(4): 331-336

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高压物理学报 | 2005 , 19 (4) : 331 -336

压力对六角密堆结构金属锂弹性的影响

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陈长波¹, 崔田¹, 刘志明¹, 邹广田¹, 韦孟伏², 陈长安²

作者信息

^1.吉林大学超硬材料国家重点实验室，吉林长春　130012

^2.中国工程物理研究院，四川绵阳　621900

通讯作者:

崔田，教授，博士生导师，主要研究方向为凝聚态理论与计算机模拟. E-mail：cuitian@jlu.edu.cn

作者简介:

陈长波（1979—），男，硕士研究生.

Pressure Effects on the Elastic Properties of the hcp Lithuim

Chang-Bo CHEN¹, Tian CUI¹, Zhi-Ming LIU¹, Guang-Tian ZOU¹, Meng-Fu WEI², Chang-An CHEN²

Affiliations

^1.National Laboratory of Superhard Materials, Jilin University, Changchun 130023, China

^2.China Academy of Engineering Physics, Mianyang 621900, China

出版时间: 2005-12-05

文章导航

摘要

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采用密度泛涵理论第一原理赝势方法，利用应力和应变的关系计算了压力下六角密堆结构金属锂的弹性常数。计算结果显示，C₁₂、C₁₃随着压力的增加而线性增加，而压力对C₄₄和C₆₆的影响并不大。在各个压力点C₃₃值都要比C₁₁的值大，表明金属锂在z方向的硬度要比x、y方向的硬度大。还发现在理论预测的结构相变区域，C₁₁和C₃₃有一个跳跃。通过对压缩波各向异性参数Δp和剪切波各向异性参数Δs₁、Δs₂的计算发现，零压下Δp=1，并且高压下Δp值也接近1，表明压缩时金属锂表现出各向同性。Δs₁、Δs₂值远离1，并且随着压力的增加这种远离趋势不断增强，表现很强的剪切弹性各向异性。还讨论了压力对Cauchy关系和相对弹性常数的影响。

关键词

第一性原理 / 弹性常数 / 压力效应 / 金属锂 / 弹性各向异性

Abstract

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The elastic constants of bulk lithium with hexagonal close-packed (hcp) structure under high pressures have been calculated, by using Density Functional Theory and the relationship between stress and strain. From our results, C₁₂ and C₁₃ increase linearly with pressures, but pressure effects on C₄₄ and C₆₆ are not obvious. At each pressure, C₃₃ is bigger than C₁₁, indicating rigidity of lithium in z direction is harder than that in x, y direction. It has been found that C₁₁ and C₃₃ have step-like changes in the phase transition zone. The results of the compressional wave anisotropy (Δp) show that Δp is equal to 1 at zero pressure and still near 1 under high pressure, meaning hcp lithium have the compressional elastic isotropy. The shear wave anisotropy (Δs₁, Δs₂) are away from 1 and this tendency increases with the increasing of pressure, showing the shear elastic anisotropy. Pressure effects on the Cauchy relations and the normalized elastic constants of hcp lithium are also discussed in this paper.

Key words

first principles / the elastic constants / pressure effects / lithium / elastic anisotropy

引用本文

陈长波, 崔田, 刘志明, 邹广田, 韦孟伏, 陈长安. 压力对六角密堆结构金属锂弹性的影响. 高压物理学报, 2005 , 19 (4) : 331 -336 .

Chang-Bo CHEN, Tian CUI, Zhi-Ming LIU, Guang-Tian ZOU, Meng-Fu WEI, Chang-An CHEN. Pressure Effects on the Elastic Properties of the hcp Lithuim[J]. Chinese Journal of High Pressure Physics, 2005 , 19 (4) : 331 -336 .

基金

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国家自然科学基金委员会-中国工程物理研究院联合资助项目(10276016)
2003年度教育部优秀青年教授资助计划
2004年度教育部新世纪优秀人才支持计划
国家重点基础研究规划项目(2001CB711201)

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2005年第19卷第4期

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接收时间：2004-10-11
首发时间：2026-11-01
出版时间：2005-12-05

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收稿日期：2004-10-11
修回日期：2005-09-01

基金

国家自然科学基金委员会-中国工程物理研究院联合资助项目(10276016)

2003年度教育部优秀青年教授资助计划

2004年度教育部新世纪优秀人才支持计划

国家重点基础研究规划项目(2001CB711201)

作者信息

^1.吉林大学超硬材料国家重点实验室，吉林长春　130012

^2.中国工程物理研究院，四川绵阳　621900

通讯作者:

崔田，教授，博士生导师，主要研究方向为凝聚态理论与计算机模拟. E-mail：cuitian@jlu.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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