Ab initio calculations and high P-T experiments on iron, iron alloys and othe...

Name: Ab initio calculations and high P-T experiments on iron, iron alloys and othe...
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B2FIND2026-04-11 收录

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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...