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

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

Abstract

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.

Keywords: first-principles calculations ZrHf alloys disordered structure special quasi-random structure thermodynamic properties

Received: 26 July 2014
Revised: 19 December 2014
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	62.20.-x	(Mechanical properties of solids)
	63.20.-e	(Phonons in crystal lattices)

Fund:

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.

Corresponding Authors: Shao Xiao-Hong, Zhang Ping
E-mail: shaoxh@mail.buct.edu.cn;zhangping@iapcm.ac.cn

Cite this article:

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 2015 Chin. Phys. B 24 043102

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

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