First principles study of L10 FeNi at the Earth’s core conditions
N. Y. Pandya, A. D. Mevada and P. N. Gajjar
Origin and behaviour of our own planet and the other terrestrial planets can be interpreted by understanding the physics of the Earth’s core. In order to provide insight in to the response of tetrataenite L10 FeNi at extremely high pressures and temperatures nearer to the Earth’s inner core conditions, we report vibrational and electronic properties of tetrataenite L10 FeNi at conditions representative of the Earth’s inner core boundary and at Earth’s centre using the first-principles plane wave self consistent method under the framework of density functional theory. For L10 (CuAu) FeNi at 0 K, our computed lattice constant a is 2% larger and c/a ratio is about 6.4% smaller than the experimentally available results. Conclusions based on the phonon dispersion curves, phonon density of states and electronic band structure along with total and projected density of states of L10 FeNi at Earth’s core conditions are outlined.
Keywords: Tetrataenite, L10 FeNi, Earth’s core, Phonon dispersion curves, Electronic band structure, Electronic density of states