First-principles calculations of thermodynamic properties of TiB2 at high pressure

• DOI: 10.1016/j.physb.2007.06.020
• Publication Date: 2007-07-05T11:17:22Z
• Authors: Feng Peng; Hong-Zhi Fu; Xin-Lu Cheng
• Keywords: 0103 physical sciences; 7. Clean energy; 01 natural sciences

Abstract The equations of state (EOS) and other thermodynamic properties of TiB 2 are investigated using ab initio plane-wave pseudopotential density functional theory method. The obtained results are in good agreement with the experimental measured data and other theoretical calculated ones. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V / V 0 on pressure P , cell volume V on temperature T , and Debye temperature Θ and specific heat C V on pressure P are successfully obtained.