Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6500 K

<p>The folder includes the elastic calculations for the hcp-Fe-Si-C alloy with the symmetrical structure at Earth's core conditions (360 GPa and 6500 K).</p><p>Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. The strain–stress method was used to calculate the isothermal elastic constants.</p>