Liquid iron-sulfur alloys at outer core conditions by first-principles calculations

First-principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earths core conditions

The properties of iron under core conditions from first principles calculations

The Earth’s core is largely composed of iron (Fe). The phase relations and physical properties of both solid and liquid Fe are therefore of great geophysical importance. As a result, over the past 50 years the properties of Fe have been extensively studied experimentally. However, achieving the extreme pressures (up to 360 GPa) and temperatures (∼6000 K) found in the core provide a major experi...

Electronic States of Sulfur Doped TiO2 by First Principles Calculations

Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...

First-principles simulation of supercooled liquid alloys.

Accurate simulation of multicomponent alloys demands a first-principles approach because empirical potentials become increasingly inaccurate and difficult to develop with each additional constituent element. In contrast, the computational difficulty of simulating an alloy from first principles remains essentially independent of the number of elements. However, equilibration times increase with ...

First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions

Ab initio molecular dynamics calculations, based upon density functional theory within the generalised gradient Ž . approximation GGA using ultrasoft non-norm conserving Vanderbilt pseudopotentials, have been used to predict the transport properties of liquid Fe–S. In order to compare our simulations with experimental data, the simulations were performed for the eutectic composition of Fe–S at ...