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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 6700 K

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posted on 27.11.2019, 12:55 by Yunguo Li, Lidunka Vocadlo, John Brodholt

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 Vienna Ab initio Simulation Package.

Department of Earth Sciences

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NE/M015181/1

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Department of Earth Sciences

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