Open AccessFirst-principles calculation of elastic and thermodynamic properties of copper nitride
Author(s) -
Shina Li,
Yong Liu
Publication year - 2010
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.59.6882
Subject(s) - debye model , materials science , thermal expansion , bulk modulus , lattice constant , thermodynamics , copper , nitride , heat capacity , plane wave , condensed matter physics , elastic modulus , composite material , diffraction , physics , quantum mechanics , metallurgy , layer (electronics)
A first-principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory is applied to the study of the static equilibrium lattice structure as well as the elastic constants of the cubic anti-ReO3 structural copper nitride(Cu3N). The quasi-harmonic Debye model, in which the phononic effects are considered, is used to investigate the thermodynamic properties of Cu3N. The pressure and temperature dependences of lattice constant, heat capacity and thermal expansion coefficient are successfully obtained . The bulk modulus and Debye temperature are also calculated at different pressures and temperatures.