.02_DISTORTION_1

CONTCAR_strain_-0.02_distortion_1 (16.47 kB)

.02_DISTORTION_1

DOSCAR_strain_-0.02_distortion_1 (1.91 MB)

.02_DISTORTION_1

KPOINTS_strain_-0.02_distortion_1 (0.35 kB)

.02_DISTORTION_1

OSZICAR_strain_-0.02_distortion_1 (14.31 MB)

.02_DISTORTION_1

OUTCAR_strain_-0.02_distortion_1 (1.95 GB)

.02_DISTORTION_1

PCDAT_strain_-0.02_distortion_1 (737.45 kB)

.02_DISTORTION_1

POSCAR_strain_-0.02_distortion_1 (4.12 kB)

.02_DISTORTION_1

POTCAR_strain_-0.02_distortion_1 (460.67 kB)

.02_DISTORTION_1

REPORT_strain_-0.02_distortion_1 (4 MB)

.02_DISTORTION_1

vasprun.xml_strain_-0.02_distortion_1 (225.49 MB)

.02_DISTORTION_1

XDATCAR_strain_-0.02_distortion_1 (42.72 MB)

.02_DISTORTION_2

CONTCAR_strain_-0.02_distortion_2 (16.47 kB)

.02_DISTORTION_2

DOSCAR_strain_-0.02_distortion_2 (1.26 MB)

.02_DISTORTION_2

KPOINTS_strain_-0.02_distortion_2 (0.35 kB)

.02_DISTORTION_2

OSZICAR_2_strain_-0.02_distortion_2 (4.68 MB)

.02_DISTORTION_2

OSZICAR_strain_-0.02_distortion_2 (7.34 MB)

.02_DISTORTION_2

OUTCAR_2_strain_-0.02_distortion_2 (657.91 MB)

.02_DISTORTION_2

OUTCAR_strain_-0.02_distortion_2 (1 GB)

.02_DISTORTION_2

PCDAT_strain_-0.02_distortion_2 (377.86 kB)

.02_DISTORTION_2

POSCAR_strain_-0.02_distortion_2 (4.12 kB)

1/0

95 files

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

dataset

posted on 2019-11-27, 12:55 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn Brodholt

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 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.