Effect of temperature on elastic properties of alkaline earth oxides (AEO)

Abstract

A simple and straightforward theoretical model is developed to investigate the elastic properties of alkaline earth oxides under the effect of temperature as well as pressure. The calculation are performed with the help of high pressure-high temperature equation of state (EOS) based on thermodynamic analysis. The anharmonic term arising due to thermal expansion, has been taken into account in the expansion of logarithmic series of the thermodynamic data. The results obtained for alkaline earth oxides are discussed and compared with experimental data under the effect of high temperature at zero pressure. The results are found to be in good agreement with available experimental results and thus may be helpful in analyzing the other's experimental results

Structural and Vibrational Properties of FeO Using First-Principles

“…The main focus of the present study is the examination of equation of state (EOS) for FeO, as a representative candidate for the lower mantle, under the simultaneous high-P,T conditions. Unfortunately, however, since complete ab initio calculations are, usually, accurate and computationally less-expensive only at ambient condition, some simple approximate schemes have been employed to examine materials behaviours at such extreme conditions [4][5][6]. In this regard, we have used tight-binding energy model within the second-moment approximation [7] (TB-SMA) to extrapolate ambient condition results, which were obtained using the self-consistent density functional formalism.…”