First-Principles Study of the Structural Phase Transition in Sn

被引：20
|
作者：
Na, Sung-Ho [1 ]
Park, Chul-Hong [1 ]
机构：
[1] Pusan Natl Univ, Res Ctr Dielect & Adv Matter Phys, Pusan 609735, South Korea
来源：
JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2010年 / 56卷 / 01期
关键词：
Tin; Phonon; Gibbs free energy; FUNCTIONAL PERTURBATION-THEORY; GROUP-IV; III-V; TIN; PRESSURE; GREY; EQUILIBRIUM; WHITE;
D O I：
10.3938/jkps.56.494
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The dependence of phase transition temperature between the alpha and the beta phases of tin (Sn) on pressure is examined through first-principles calculation. The temperature and the pressure-dependent thermodynamic quantities, such as the entropy, the Helmholtz free energy, and the Gibbs free energy, are estimated by employing the phonon density of states, which is calculated by using the frozen phonon approximation. The calculated structural phase transition is compared with experiment.
引用
收藏
页码：494 / 497
页数：4
相关论文
共 50 条
  • [11] 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
  • [12] Phase transition and thermodynamic properties of beryllium from first-principles calculations
    Guo, Zhi-Cheng
    Luo, Fen
    Cheng, Yan
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 84 : 139 - 144
  • [13] First-principles study of structural and bonding properties of vanadium carbide and niobium carbide
    Joshi, K. B.
    Paliwal, U.
    PHYSICA SCRIPTA, 2009, 80 (05)
  • [14] First-principles study on the electronic structure and phase transition of α-, β- and γ-Si3N4
    Yu Ben-Hai
    Chen Dong
    ACTA PHYSICA SINICA, 2012, 61 (19)
  • [15] First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys
    de Jong, Maarten
    Olmsted, David L.
    van de Walle, Axel
    Asta, Mark
    PHYSICAL REVIEW B, 2012, 86 (22)
  • [16] First-principles study of phase-dependent carrier transport mechanism for MASnI3 Sn-based halide perovskite
    Li, Mingming
    Fei, Jiajia
    Zhang, Xiaojiao
    Li, Jialin
    Tong, Chuanjia
    Long, Mengqiu
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2024, 36 (42)
  • [17] First-principles study of transition-metal nitrides as diffusion barriers against Al
    Mei, Zhi-Gang
    Yacout, Abdellatif M.
    Kim, Yeon Soo
    Hofman, Gerard
    Stan, Marius
    JOURNAL OF NUCLEAR MATERIALS, 2016, 471 : 208 - 213
  • [18] First principles study of structural properties of α-Sn(001)-(2x1)
    Tütüncü, HM
    Srivastava, GP
    Güzelsoy, TT
    SURFACE SCIENCE, 2004, 566 : 900 - 903
  • [19] First-principles Calculations of Transition metal nitrides TiN and NbN
    Xue, F. Y.
    Wang, H. Y.
    Zhao, H.
    Li, D. J.
    ADVANCES IN COMPOSITES, PTS 1 AND 2, 2011, 150-151 : 174 - 177
  • [20] Facets Formation of Ag3Sn Intermetallic in Sn-Bi-Ag Alloys: An EBSD and First-Principles Study
    Liao, J. L.
    Hu, X. J.
    Wang, Y. R.
    Sun, W.
    Mi, G. Y.
    Xian, J. W.
    Zeng, G.
    JOM, 2024, 76 (06) : 2741 - 2753
12345