Abstract:Using density functional theory electronic structure calculations, the equation of state, thermodynamic and elastic properties and sound wave velocities of Fe3S at pressures up to 250 GPa have been determined. Fe3S is found to be ferromagnetic at ambient conditions but becomes nonmagnetic at pressures above 50 GPa. This magnetic transition changes the c/a ratio leading to a more isotropic compressibility, and discontinuities in elastic constants and isotropic sound velocities. Thermal expansion, heat capacity … Show more
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