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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 6500 K (SQS)

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posted on 2019-11-27, 12:58 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn Brodholt

The folder includes the elastic calculations for the hcp-Fe-Si-C alloy with the special quasirandom structure at Earth's core conditions (360 GPa and 6500 K).

Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. The strain–stress method was used to calculate the isothermal elastic constants.