First-principles calculation of structural and thermodynamic properties of titanium boride

被引：26
|
作者：
Li Yan-feng [1 ,2 ]
Xu Hui [1 ,2 ]
Xia Qing-Lin [1 ]
Liu Xiao-liang [1 ]
机构：
[1] Cent S Univ, Sch Phys Sci & Technol, Changsha 410083, Peoples R China
[2] Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Peoples R China
来源：
JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY | 2011年 / 18卷 / 06期
关键词：
electronic structure; Debye model; thermodynamic properties; density functional theory; titanium boride; EQUATION-OF-STATE; ELASTIC-CONSTANTS; BAND-STRUCTURE; TIB2; SOLIDS;
D O I：
10.1007/s11771-011-0901-5
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti-Ti bond up to the Fermi level. The Ti-B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.
引用
收藏
页码：1773 / 1779
页数：7
相关论文
共 50 条
  • [1] First-principles calculation of structural and thermodynamic properties of titanium boride
    李燕峰
    徐慧
    夏庆林
    刘小良
    Journal of Central South University of Technology, 2011, 18 (06) : 1773 - 1779
  • [2] First-principles calculation of structural and thermodynamic properties of titanium boride
    Yan-feng Li
    Hui Xu
    Qing-lin Xia
    Xiao-liang Liu
    Journal of Central South University of Technology, 2011, 18 : 1773 - 1779
  • [3] Insight into structural, mechanical and thermodynamic properties of zirconium boride from first-principles calculations
    Liu, Shuai
    Zhan, Yongzhong
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 103 : 111 - 115
  • [4] The first-principles calculation of phase stability and thermodynamic properties
    Ceder, G
    CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 1998, 3 (06): : 533 - 537
  • [5] Structural, mechanical and thermodynamic properties of ZrO2 polymorphs by first-principles calculation
    Liang, Zuozhong
    Wang, Wei
    Zhang, Min
    Wu, Fei
    Chen, Jian-Feng
    Xue, Chunyu
    Zhao, Hong
    PHYSICA B-CONDENSED MATTER, 2017, 511 : 10 - 19
  • [6] First-principles calculation on the structural, elastic and thermodynamic properties of Ti-Al intermetallics
    Song, Yu-Lai
    Dou, Zhi-He
    Zhang, Ting-An
    Liu, Yan
    Wang, Guo-Cheng
    MATERIALS RESEARCH EXPRESS, 2019, 6 (10)
  • [7] First-principles calculation of the structural, electronic, dynamical and thermodynamic properties of γ-LiAlO2
    Ma, Sheng-Gui
    Shen, Yan-Hong
    Gao, Tao
    Chen, Pi-Heng
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2015, 40 (09) : 3762 - 3770
  • [8] First-principles study of structural and thermodynamic properties of osmium
    Liu, Ke
    He, Duan-Wei
    Zhou, Xiao-Lin
    Chen, Hai-Hua
    PHYSICA B-CONDENSED MATTER, 2011, 406 (15-16) : 3065 - 3069
  • [9] First-principles calculations of structural and thermodynamic properties of β-PbO
    Razzazi, Vahedeh
    Alaei, Sholeh
    CHINESE PHYSICS B, 2017, 26 (11)
  • [10] First-principles calculations of structural and thermodynamic properties of β-PbO
    Vahedeh Razzazi
    Sholeh Alaei
    Chinese Physics B, 2017, 26 (11) : 397 - 403
12345