First-principles study of the elastic and thermodynamic properties of HfB_2 with AIB_2 structure under high pressure

Ji-Dong Zhang; Xin-Lu Cheng; De-Hua Li

首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >First-principles study of the elastic and thermodynamic properties of HfB_2 with AIB_2 structure under high pressure

【24h】

First-principles study of the elastic and thermodynamic properties of HfB_2 with AIB_2 structure under high pressure

机译：高压下具有AIB_2结构的HfB_2的弹性和热力学性质的第一性原理研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Elastic and thermodynamic properties of HfB_2 with A1B_2 structure under pressure are investigated by means of density functional theory method. The results at zero pressure are in good agreement with available theoretical and experimental values. The pressure dependence of elastic constants, bulk modulus and elastic anisotropy of HfB_2 has been investigated. Through quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and thermal expansion with pressure and temperature are successfully obtained and discussed.

机译：利用密度泛函理论方法研究了具有AlB_2结构的HfB_2在压力下的弹性和热力学性质。零压力下的结果与可用的理论和实验值高度吻合。研究了HfB_2的弹性常数，体积模量和弹性各向异性与压力的关系。通过准谐波德拜模型，成功获得并讨论了德拜温度，热容和热膨胀随压力和温度的变化。

著录项

来源
《Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics》 |2011年第40期|共6页
作者
Ji-Dong Zhang; Xin-Lu Cheng; De-Hua Li;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
HfB_2; First-principles calculation; Elastic and thermodynamic property; High pressure;

机译：HfB_2;第一性原理计算;弹性和热力学性质;高压;

相似文献

外文文献
中文文献
专利

1. First-principles study of the elastic and thermodynamic properties of HfB_2 with AIB_2 structure under high pressure [J] . Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2011,第40期

机译：高压下具有AIB_2结构的HfB_2的弹性和热力学性质的第一性原理研究
2. Thermodynamic and Elastic Properties of Grossular at High Pressures and High Temperatures: A First-Principles Study [J] . Longyu Duan, Wenzhong Wang, Zhongqing Wu, Journal of geophysical research. Solid earth: JGR . 2019,第8期

机译：高压和高温术的热力学和弹性特性：一项研究
3. First-principles investigation on vibrational, anisotropic elastic and thermodynamic properties for L1(2) structure of Al3Er and Al3Yb under high pressure [J] . Zhang Xudong, Jiang Wei Philosophical magazine: structure and properties of condensed matter . 2016,第1a6期

机译：Al3Er和Al3Yb高压下L1（2）结构的振动，各向异性弹性和热力学性质的第一性原理研究
4. First-principles investigations on electronic, elastic and thermodynamic properties of VN under high pressure [C] . Aimin Hao, Xiaocui Yang, Lixin Zhang, International Conference on Chemical Engineering and Advanced Materials . 2012

机译：在高压下VN的电子，弹性和热力学性能的第一原理研究
5. Structural and Elastic Properties of Iron-Bearing Olivine Polymorphs at High Pressures and Temperatures: A First-Principles Study. [D] . Nunez Valdez, Maribel. 2011

机译：含铁橄榄石多晶型物在高压和高温下的结构和弹性性质：第一性原理研究。
6. First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure [O] . Zhao Ya-Ru, Zhang Hai-Rong, Zhang Gang-Tai, -1

机译：高压下Pnnm-CN的弹性和热力学性质的第一性原理研究
7. First-principles Study of Electronic Structures, Elastic Properties and Thermodynamics of the Binary Intermetallics in Mg–Zn–Re–Zr Alloy [O] . Chen Gang, Zhang Peng 2013

机译：Mg-Zn-Re-Zr合金中二元金属间化合物的电子结构，弹性性质和热力学的第一性原理研究

First-principles study of the elastic and thermodynamic properties of HfB_2 with AIB_2 structure under high pressure

摘要

著录项

相似文献

相关主题

期刊订阅