Open AccessProperties of Cu1-xWx alloys at high pressure and high temperature from first-principles calculations
Author(s) -
Dong Zhai,
Wei Zhao,
Feng Zhi-Fang,
Shao Xiao-Hong,
Ping Zhang
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.206501
Subject(s) - debye model , materials science , thermal expansion , debye function , thermodynamics , bulk modulus , condensed matter physics , tungsten , density of states , phonon , elastic modulus , copper , debye , ion , debye length , physics , metallurgy , quantum mechanics , composite material
The electronic structures, elastic properties and thermodynamic properties of three different proportions of copper tungsten alloys (Cu3W, CuW, CuW3) at ground state, high temperature and high pressure are investigated by using the combined method of the first-principles calculation method based on density function theory. The calculated elastic constants indicate that Cu3W has an unstable structure and the CuW and CuW3 have the stable structures, which are in agreement with the phonon spectrum result. The metallic bond increases and the curve of the density of states moves toward the deep level with the increase of pressure. The quasi harmonic Debye model and the quasi harmonic approximation model are employed to calculate the bulk moduli, thermal expansion coefficients, Debye temperatures and specific heats of the Cu1-xWx alloys at different temperatures and different pressures.