Dataset - B2FIND

Ab initio calculations and high P-T experiments on iron, iron alloys and othe...

This folder includes the alchemical thermodynamic integration free energy calculations for solid and liquid Fe-C alloys at 360 GPa and 6500 K. The chemical potential of C can be...
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...

The folder includes the elastic calculations for the hcp-Fe-Si-C alloy with the special quasirandom structure at Earth's core conditions (360 GPa and 6500 K). Elastic...
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...

The folder includes the elastic calculations for the hcp-Fe at pressures from 60 GPa to 340 GPa. Elastic calculations were performed at the density functional theory level by...

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3 datasets found