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] First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate
    Zhang, Huai-Yong
    Zeng, Zhao-Yi
    Zhao, Ying-Qin
    Lu, Qing
    Cheng, Yan
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2016, 71 (08): : 759 - 768
  • [12] First-principles study of the structural phase transition, elastic and thermodynamic properties of HfCr2
    Hong-Jie Bai
    Xiao-Rong Qin
    The European Physical Journal B, 2023, 96
  • [13] First-principles study of thermoelasticity and structural phase diagram of CaO
    Vyas, Pooja
    Patel, A. B.
    Bhatt, N. K.
    PHYSICAL REVIEW B, 2023, 107 (01)
  • [14] First-principles calculation of ordering phase transition
    Mohri, Tetsuo
    Ohno, Munekazu
    Chen, Ying
    SOLID-SOLID PHASE TRANSFORMATIONS IN INORGANIC MATERIAL 2005, VOL 2, 2005, : 633 - 650
  • [15] Phase stability and cohesive properties of Au–Sn intermetallics: A first-principles study
    G. Ghosh
    Journal of Materials Research, 2008, 23 : 1398 - 1416
  • [16] Structure phase transition and elastic properties of hafnium: First-principles study
    Hao, YanJun
    Zhu, Jun
    Zhang, Lin
    Ren, HaiSheng
    Qu, JianYing
    PHILOSOPHICAL MAGAZINE LETTERS, 2011, 91 (01) : 65 - 73
  • [17] Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study
    Yedukondalu, N.
    Ghule, Vikas D.
    Vaitheeswaran, G.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (17):
  • [18] First-principles study of high-pressure structural phase transition and superconductivity of YBeH8
    Du, Jianhui
    Jiang, Qiwen
    Zhang, Zihan
    Zhao, Wendi
    Chen, Ling
    Huo, Zihao
    Song, Hao
    Tian, Fubo
    Duan, Defang
    Cui, Tian
    JOURNAL OF CHEMICAL PHYSICS, 2024, 160 (09):
  • [19] First-principles study of the structural phase transition and optical properties for MoS2 at high pressure
    Wang, Tong
    Xue, Si -Min
    Song, Ting
    Ma, Lin
    Liu, Zi-Jiang
    Sun, Xiao-Wei
    CHEMICAL PHYSICS LETTERS, 2023, 825
  • [20] Structural, phase transition, mechanical and thermodynamic properties of TMNs under external pressures: A first-principles study
    Tan, Xin
    Dong, Yinan
    Ren, Yuan
    Li, Xuan
    Qi, Hui
    Sun, Shiyang
    Zhao, Yulong
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 32 (15):
12345