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First-principles calculations of thermodynamic properties of TiB2 at high pressure
Authors:Feng Peng  Hong-Zhi Fu  Xin-Lu Cheng
Institution:

aCollege of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, People's Republic of China

bInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People's Republic of China

Abstract:The equations of state (EOS) and other thermodynamic properties of TiB2 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/V0 on pressure P, cell volume V on temperature T, and Debye temperature Θ and specific heat CV on pressure P are successfully obtained.
Keywords:Equations of state  Thermodynamic properties  Generalized gradient approximation  TiB2
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