First-principles study of structure and properties of ω-Ti2Zr

被引:9
作者
Zhang, Pinliang [1 ]
Meng, Fanchen [1 ]
Gong, Zizheng [1 ,2 ]
Ji, Guangfu [3 ]
Cui, Shouxin [4 ]
Wei, Dong-qing [4 ]
机构
[1] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Sch Mat Sci & Engn, Chengdu 610031, Peoples R China
[2] Beijing Inst Spacecraft Environm Engn, Natl Key Lab Sci & Technol Reliabil & Environm En, Beijing 100094, Peoples R China
[3] CAEP, Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621900, Peoples R China
[4] Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol & Res Ctr Astronaut, Shanghai 200240, Peoples R China
基金
中国国家自然科学基金;
关键词
omega-Ti2Zr; Structure; Elastic constants; Electronic properties; Thermodynamic properties; THERMODYNAMIC PROPERTIES; ELASTIC PROPERTIES; HIGH-PRESSURE; PHASE-TRANSITION; CRYSTAL-STRUCTURES; TITANIUM METAL; OMEGA-PHASE; ZIRCONIUM; ALLOYS; CONSTANTS;
D O I
10.1016/j.commatsci.2013.03.025
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The structural, elastic, electronic properties, and Debye temperature of omega-Ti2Zr under compression were investigated by the first-principles pseudopotential method based on density functional theory (DFT). The calculated structural parameters at zero pressure are inconsistent with experimental values. The elastic constants and their pressure dependence were obtained using the static finite strain technique. We derived the bulk modulus, Young's modulus and Poisson's ratio for omega-Ti2Zr. The Debye temperature was obtained by the average sound velocity, and compared with other Ti-Zr metals and alloys. The pressure dependence of electron distribution, as well as the s -> d electron transfer indicates that there is a omega -> beta phase transition in the high pressures regime. Finally, the heat capacity at the constant pressure and the linear thermal expansion coefficient as a function of temperature had been obtained. (c) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码:129 / 137
页数:9
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