Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 4000 K
datasetposted on 27.11.2019 by Yunguo Li, Lidunka Vocadlo, John Brodholt
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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.