| 高压高温下Re 2 N的弹性和热力学性能 |
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| 引用本文： | 张美光,闫海燕,魏群,黄多辉. 高压高温下Re 2 N的弹性和热力学性能[J]. 中国有色金属学会会刊, 2013, 23(12): 3714-3721. DOI: 10.1016/S1003-6326(13)62921-0 |
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| 作者姓名： | 张美光 闫海燕 魏群 黄多辉 |
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| 作者单位： | [1]宝鸡文理学院物理与信息技术系,宝鸡,721016 [2]宝鸡文理学院化学化工学院,宝鸡,721013 [3]西安电子科技大学物理与光电工程学院,西安,710071 [4]宜宾学院四川省计算物理重点实验室,宜宾,644007 |
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| 基金项目： | Project （11204007） supported by the National Natural Science Foundation of China，Project （2012JQ1005） supported by Natural Science Basic Research Plan of Shaanxi Province, China，Project （2013JK0638） supported by the Education Committee Natural Science Foundation of Shaanxi Province, China |
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| 摘 要： | 采用基于密度泛函理论的第一性原理计算方法，系统研究高压高温下Re2N的晶体参数、力学性能和热力学性能。结果表明：在高压下Re2N具有明显的弹性各向异性，与弹性常数C12、C13、C44相比，C11和C33的变化随着压力的变化非常明显。此外，首次计算Re2N的体弹模量B、弹性模量E和剪切模量G沿不同晶轴的分布。弹性模量在一些主要晶轴方向上的大小分布趋势如下：[0001][1211][1010][1011]EEEE〉〉〉。计算结果还表明：在（0001）晶面，Re2N的抗剪切能力是最低的，从而极大地减小对大剪切变形的阻力。基于准简谐德拜模型，在0~50GPa压力和0~1600K温度下得到德拜温度、格林艾森参数、热传导以及热扩散系数的变化行为。
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| 关 键 词： | Re2N 过渡金属氮化物 弹性性能 热力学性能 |
| 收稿时间： | 2012-09-24 |
Elastic and thermodynamic properties of Re2N at high pressure and high temperature |
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| Mei-guang ZHANG,Hai-yan YAN,Qun WEI,Duo-hui HUANG. Elastic and thermodynamic properties of Re2N at high pressure and high temperature[J]. Transactions of Nonferrous Metals Society of China, 2013, 23(12): 3714-3721. DOI: 10.1016/S1003-6326(13)62921-0 |
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| Authors: | Mei-guang ZHANG Hai-yan YAN Qun WEI Duo-hui HUANG |
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| Affiliation: | 1. Department of Physics and information Technology, Baoji University of Arts and Sciences, Baoji 721016, China; 2. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China; 3. School of Physics and Optoelectronic Engineering, Xidian University, Xi＇an 710071, China; 4. Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China) |
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| Abstract: | First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend： [0001] [1211] [1010] [1011]EEEE〉〉〉 . The shear moduli of Re2N within the （0001） basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K. |
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| Keywords: | Re2N transition metal nitrides elastic properties thermodynamic properties |
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