First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

doi:10.1088/1674-1056/24/4/043102

中国物理B ›› 2015, Vol. 24 ›› Issue (4): 43102-043102.doi: 10.1088/1674-1056/24/4/043102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

韦昭^a, 翟东^a, 邵晓红^a, 鲁勇^b, 张平^b

a College of Science, Beijing University of Chemical Technology, Beijing 100029, China;
b Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2014-07-26 修回日期:2014-12-19 出版日期:2015-04-05 发布日期:2015-04-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51102009) and the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

Wei Zhao (韦昭)^a, Zhai Dong (翟东)^a, Shao Xiao-Hong (邵晓红)^a, Lu Yong (鲁勇)^b, Zhang Ping (张平)^b

a College of Science, Beijing University of Chemical Technology, Beijing 100029, China;
b Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2014-07-26 Revised:2014-12-19 Online:2015-04-05 Published:2015-04-05
Contact: Shao Xiao-Hong, Zhang Ping E-mail:shaoxh@mail.buct.edu.cn;zhangping@iapcm.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51102009) and the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

摘要/Abstract

摘要：

Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory (DFT). The special quasi-random structure (SQS) method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range.

关键词: first-principles calculations, ZrHf alloys, disordered structure, special quasi-random structure, thermodynamic properties

Abstract:

Key words: first-principles calculations, ZrHf alloys, disordered structure, special quasi-random structure, thermodynamic properties

中图分类号: (Ab initio calculations)

31.15.A-

62.20.-x (Mechanical properties of solids) 63.20.-e (Phonons in crystal lattices)

韦昭, 翟东, 邵晓红, 鲁勇, 张平. First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy[J]. 中国物理B, 2015, 24(4): 43102-043102.

Wei Zhao (韦昭), Zhai Dong (翟东), Shao Xiao-Hong (邵晓红), Lu Yong (鲁勇), Zhang Ping (张平). First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy[J]. Chin. Phys. B, 2015, 24(4): 43102-043102.

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First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

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