Ab initio study of lattice dynamics and thermal equation of state of Ni

作者：Zeng, Zhao-Yi^*; Hu, Cui-E; Cai, Ling-Cang; Jing, Fu-Qian

来源：Physica B: Condensed Matter , 2012, 407(3): 330-334.

DOI：10.1016/j.physb.2011.10.047

• Ni
• Lattice dynamics
• Equation of state

Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA + U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasiharmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range.

• 出版日期2012-2-1
• 单位重庆师范大学; 中国工程物理研究院; 中国工程物理研究院流体物理研究所