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
  • [11] 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
  • [12] 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
  • [13] The structural phase transition and elastic properties of IrN under high pressure from first-principles calculations
    Li, WeiHu
    JOURNAL OF ALLOYS AND COMPOUNDS, 2012, 537 : 216 - 220
  • [14] First-principles investigation of the concentration-dependent phase transition of CexTh1-x alloys
    Hu, Cui-E
    Zeng, Zhao-Yi
    Zhang, Lin
    Chen, Xiang-Rong
    Cai, Ling-Cang
    SOLID STATE COMMUNICATIONS, 2010, 150 (47-48) : 2362 - 2365
  • [15] First-principles study of high pressure structure phase transition and elastic properties of titanium
    Hao, YanJun
    Zhu, Jun
    Zhang, Lin
    Qu, JianYing
    Ren, HaiSheng
    SOLID STATE SCIENCES, 2010, 12 (08) : 1473 - 1479
  • [16] Phase transition of iron doped MgO under high pressure by first-principles study
    Yang, K. S.
    Li, S. L.
    Zhang, J.
    Zeng, Z.
    Qin, X. Y.
    Zhou, X. M.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2015, 26 (02):
  • [17] Pressure effects on structural and elastic properties of BeO from first-principles calculations
    Luo, Fen
    Guo, Zhi-Cheng
    Zhang, Xiu-Lu
    Yuan, Chang-Ying
    Liu, Cheng-An
    Cai, Ling-Cang
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2015, 252 (01): : 212 - 218
  • [18] Phase transition and thermodynamic properties of TiN under pressure via first-principles calculations
    Liu, Ke
    Zhou, Xiao-Lin
    Chen, Hai-Hua
    Lu, Lai-Yu
    JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2012, 110 (02) : 973 - 978
  • [19] First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
    Wang, Bao-Tian
    Li, Wei-Dong
    Zhang, Ping
    JOURNAL OF NUCLEAR MATERIALS, 2012, 420 (1-3) : 501 - 507
  • [20] Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations
    Chen, Shu-Ming
    Ma, Ze-Jun
    Qiu, Shi
    Zhang, Lian-Ji
    Zhang, Shang-Zhou
    Yang, Rui
    Hu, Qing-Miao
    ACTA MATERIALIA, 2022, 225
12345