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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.
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篇名 First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy
来源期刊 中国物理B(英文版) 学科
关键词 first-principles calculations ZrHf alloys disordered structure special quasi-random structure thermodynamic properties
年,卷(期) 2015,(4) 所属期刊栏目
研究方向 页码范围 043102-1-043102-6
页数 1页 分类号
字数 语种 英文
DOI 10.1088/1674-1056/24/4/043102
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first-principles calculations
ZrHf alloys
disordered structure
special quasi-random structure
thermodynamic properties
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期刊影响力
中国物理B(英文版)
月刊
1674-1056
11-5639/O4
北京市中关村中国科学院物理研究所内
eng
出版文献量(篇)
17050
总下载数(次)
0
总被引数(次)
27962
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