First-principles calculation of Structural and thermodynamic properties of Titanium boride
The equilibrium lattice parameter, electronic structure, bulk modulus, Debye-temperature, heat capacity and Gibbs energy of TiB and TiB2 are investigated by using the pseudo potential plane-wave method of Density Functional Theory and the improved quasi-harmonic Debye method, as well as the enthalpy of formation at 0K which thinking about the four forms of the boron. The DOS results show that the total DOS of TiB2 is mainly provided by the hybrid bond of Ti-3d and B-2p states, the DOS of TiB is mainly provided by the hybrid bond by Ti -3d and B-2p below the Fermi level and Ti-Ti bond up to the Fermi level. Meanwhile the Ti-B hybrid bond in TiB2 is greater than that of TiB. Finally, the enthalpy of formation in 0K, heat capacity and Gibbs free energy of formation at various temperatures are determined. Our calculated results are in excellent agreement with the experimental data.
electronic structure Debye model thermodynamic properties
Li Yanfeng Xu Hui Xia Qinglin Liu Xiaoliang
School of Physical Science and Technology， Central South University，HunanChangsha，410083 School of M School of Materials Science and Engineering, Central South University, HunanChangsha 410083 School of Physical Science and Technology， Central South University，HunanChangsha，410083
国内会议
长沙
英文
1-8
2010-06-19（万方平台首次上网日期，不代表论文的发表时间）