Ab initio calculations and high P-T experiments on iron, iron alloys and other materials (NERC Grant NE/M015181/1)
This collection includes the elastic calculations of the hcp-Fe-Si-S-C alloy system. NERC grant NE/M015181/1 - Pre melting in iron and iron alloys: ab initio calculations and high P-T experiments on iron, iron alloys and other materials
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. We used the strainstress method to calculate the isothermal elastic constants.
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