High pressure phase transition of Ce-La alloy from first-principles calculations

被引：4
|
作者：
Zeng, Zhao-Yi [1 ,2 ]
Hu, Cui-E. [1 ,2 ]
Li, Zhi-Guo [2 ]
Zhang, Wei [2 ]
Cai, Ling-Cang [2 ]
机构：
[1] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China
[2] China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 640卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
Ce-La alloy; Phase transition; Density functional theory; ALPHA-GAMMA-TRANSITION; KONDO VOLUME-COLLAPSE; CERIUM METAL; CRYSTAL-STRUCTURES; TEMPERATURE; LANTHANUM; EQUATION; DIAGRAM; STATE;
D O I：
10.1016/j.jallcom.2015.04.001
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report the gamma-alpha isostructural transition and alpha-bct phase transition in Ce-La alloy under pressure within the generalized gradient approximation plus on-site Coulomb interaction (GGA + U) method. The equation of state and volume collapse transition between gamma and alpha phases were predicted. By using quasi-harmonic Debye model, we obtained the gamma-alpha transition boundary. The predicted gamma-alpha transition pressures increase with the increasing temperature and the increasing La concentration in the Ce-La alloy. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：201 / 204
页数：4
相关论文
共 50 条
  • [1] First-principles calculations of high pressure phase transition of Ce-La-Th alloy
    Wang Yan
    Cao Qian-Hui
    Hu Cui-E
    Zeng Zhao-Yi
    ACTA PHYSICA SINICA, 2019, 68 (08)
  • [2] First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure
    Zhang, Li-Qin
    Cheng, Yan
    Niu, Zhen-Wei
    Ji, Guang-Fu
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2014, 69 (1-2): : 52 - 60
  • [3] First-principles calculations of structure and high pressure phase transition in gallium nitride
    Tan Li-Na
    Hu Cui-E
    Yu Bai-Ru
    Chen Xiang-Rong
    CHINESE PHYSICS, 2007, 16 (12): : 3772 - 3776
  • [4] First-principles calculations of structure and high pressure phase transition in gallium nitride
    College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
    不详
    不详
    Chin. Phys., 2007, 12 (3772-3776):
  • [5] Phase transition and thermodynamic properties of YAg alloy from first-principles calculations
    Pu, Chunying
    Zhou, Dawei
    Song, Yuling
    Wang, Zhuo
    Zhang, Feiwu
    Lu, Zhiwen
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 102 : 21 - 26
  • [6] The high-pressure phase transition of TiS2 from first-principles calculations
    Yu, Fei
    Sun, Jiu-Xun
    Zhou, Yong-Hong
    SOLID STATE SCIENCES, 2010, 12 (10) : 1786 - 1790
  • [7] Pressure and temperature induced phase transition of ZnS from first-principles calculations
    Hu Cui-E
    Sun Li-Li
    Zeng Zhao-Yi
    Chen Xiang-Rong
    CHINESE PHYSICS LETTERS, 2008, 25 (02) : 675 - 678
  • [8] Phase transition, elastic and thermodynamical properties of TcC under high pressure from first-principles calculations
    Zou, Yang-Chun
    Zhu, Jun
    Hao, Yan-Jun
    Xiang, Gang
    Liang, Xiao-Chong
    Wang, Jin-Rong
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2014, 251 (07): : 1372 - 1379
  • [9] Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-principles Calculations
    Liu, Qiuxiang
    Lu, Deping
    Zhang, Ruijun
    Lu, Lei
    Xie, Shifang
    APPLIED DECISIONS IN AREA OF MECHANICAL ENGINEERING AND INDUSTRIAL MANUFACTURING, 2014, 577 : 102 - +
  • [10] The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations
    Ren, HaiSheng
    Zhu, Bo
    Zhu, Jun
    Hao, YanJun
    Yu, BaiRu
    Li, YanHong
    SOLID STATE SCIENCES, 2011, 13 (05) : 938 - 943
12345