10.5522/04/11214254.v1
Yunguo Li
Lidunka Vocadlo
John Brodholt
Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6500 K (SQS)
2019
University College London
hcp Fe
elasticity
2019-11-27 12:58:44
article
https://rdr.ucl.ac.uk/articles/dataset/Ab_initio_calculations_and_high_P-T_experiments_on_iron_iron_alloys_and_other_materials_hcp-Fe-Si-S-C_elasticity_6500_K_SQS_/11214254
<p>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).</p><p>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 strainâ€“stress method was used to calculate the isothermal elastic constants.</p>