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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 5500 K
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posted on 2019-11-27, 12:54
authored by
Yunguo Li
,
Lidunka Vocadlo
Lidunka Vocadlo
,
John Brodholt
John Brodholt
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 5500 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.
Funding
NE/M015181/1
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Geophysics not elsewhere classified
Keywords
hcp-Fe
elasticity
Geophysics
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CC0
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