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Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 2000 K
dataset
posted on 2019-11-27, 12:52 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn BrodholtThe 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 Vienna Ab initio Simulation Package.