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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 relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 2000 K. Ab initio molecular dynamics were performed by using the... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 4000 K. Ab initio molecular dynamics were performed by using the... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 6500 K. Ab initio molecular dynamics were performed by using the... -
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... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
The folder contains the structures used for the cluster expansion for the hcp-Fe-Si-C alloy by using ATAT code.It also contains the Monte Carlo calculations for the production... -
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-Si-C alloy with the symmetrical structure at Earth's core conditions (360 GPa and 6500 K). Elastic calculations were... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 5500 K. Ab initio molecular dynamics were performed by using the... -
Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 6700 K. Ab initio molecular dynamics were performed by using the...
