1/1
12 files

Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 4000 K

Download all (1.25 GB)
dataset
posted on 2019-11-27, 12:54 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn Brodholt
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 Vienna Ab initio Simulation Package.

Funding

NE/M015181/1

History

Usage metrics

Categories

Licence

Exports