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Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Numerical study of neutral and charged microgel suspensions: from single-part...
We perform extensive molecular dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions ζ. We compare... -
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... -
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 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 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 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 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 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 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 2000 K. Ab initio molecular dynamics were performed by using the...
