Systematic study of the influence of different equations of states on the calculation of elastic properties

作者：Loose C^*; Kortus J

来源：High Pressure Research, 2013, 33(3): 622-632.

DOI：10.1080/08957959.2013.806657

• AlN
• SiO2
• equation of state
• density-functional theory
• elastic properties

In order to test the influence of the choice of the equation of states (EOS) on the elastic properties we calculated the energy-volume dependence for AlN (rocksalt and wurtzite) and SiO2 (-quartz and stishovite) using first-principle density-functional theory calculations for very high compression up to V/V-0=0.58. We then used the same data, but using different ranges of the data, to fit seven different EOS. In particular, we compare the behavior of Murnaghan EOS, Birch-Murnaghan third- and fourth-order EOS, natural strain third and fourth order, the universal EOS by Vinet and an EOS with a polynomial E-V relation proposed by Teter et al. under high compression.

• 出版日期2013-8-20