First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature
作者： Wang Chun-Lei , Yu Ben-Hai , Huo Hai-Liang , Chen Dong , Sun Hai-Bin
DOI: 10.1088/1674-1056/18/3/068
关键词: Thermodynamics 、 Generalized gradient 、 Materials science 、 Thermal expansion 、 Crystal 、 Bulk modulus 、 Density functional theory 、 First principle study
摘要: This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through method density functional theory within generalized gradient approximation (GGA). The five independent constants (Cij), bulk modulus (B0), dependence (B0) on temperature T pressure P coefficient thermal expansion (αL) at various temperatures have been evaluated discussed. According to calculation, will increase with increasing while decrease temperature. is consistent famous Gruneisen's law when not too high. obtained results agree well experimental other theoretical results.
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iphy.ac.cn参考文章(25)
Zhou Xiao-Lin, Liu Ke, Chen Xiang-Rong, Zhu Jun, Structural and thermodynamic properties of AlB2 compound Chinese Physics. ,vol. 15, pp. 3014- 3018 ,(2006) , 10.1088/1009-1963/15/12/040
B. S LI, J. H OUYANG, J. J GUO, G. J YUAN, B. S LI, Wear mechanism of XDTM ZL201-TiB2 in situ composite Journal of Materials Science. ,vol. 33, pp. 2195- 2202 ,(1998) , 10.1023/A:1004343824896
M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model☆ Computer Physics Communications. ,vol. 158, pp. 57- 72 ,(2004) , 10.1016/J.COMPHY.2003.12.001
O. Beckstein, J. E. Klepeis, G. L. W. Hart, O. Pankratov, First-principles elastic constants and electronic structure of α − Pt 2 Si and PtSi Physical Review B. ,vol. 63, pp. 134112- ,(2001) , 10.1103/PHYSREVB.63.134112
Xiaoyuan Li, Murli H. Manghnani, Li‐Chung Ming, Dennis E. Grady, Electrical resistivity of TiB2 at elevated pressures and temperatures Journal of Applied Physics. ,vol. 80, pp. 3860- 3862 ,(1996) , 10.1063/1.363341
D. Singh, Y. P. Varshni, X‐ray Debye temperature for hexagonal crystals Acta Crystallographica Section A. ,vol. 38, pp. 854- 858 ,(1982) , 10.1107/S0567739482001740
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
P. S. Spoor, J. D. Maynard, M. J. Pan, D. J. Green, J. R. Hellmann, T. Tanaka, Elastic constants and crystal anisotropy of titanium diboride Applied Physics Letters. ,vol. 70, pp. 1959- 1961 ,(1997) , 10.1063/1.118791
M. Flórez, J. M. Recio, E. Francisco, M. A. Blanco, A. Martín Pendás, First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides Physical Review B. ,vol. 66, pp. 144112- ,(2002) , 10.1103/PHYSREVB.66.144112
Guo Hua-Zhong, Chen Xiang-Rong, Zhu Jun, Cai Ling-Cang, Gao Jie, First-Principles Calculations of Elastic Constants of Superconducting MgB2 Chinese Physics Letters. ,vol. 22, pp. 1764- 1767 ,(2005) , 10.1088/0256-307X/22/7/056