First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si

The structural, elastic, electronic and thermal properties of Ni3Si are investigated by performing first principles calculations using density functional theory (DFT). The exchange correlation potentials were treated within the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated quantities are agreed well with the available results. The chemical bonding is interpreted by calculating the density of states, electron density distribution and Mulliken analysis. The Ni3Si have a combination of ionic and covalent bonding characteristic. Moreover, the pressure and temperature dependences of the thermal expansion coefficient, bulk modulus, Debye temperature and heat capacity in a wide pressure (0-30 GPa) and temperature (0-1600 K) ranges are presented in this study. (C) 2012 Elsevier B. V. All rights reserved.