Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6700 K Yunguo Li Lidunka Vocadlo John Brodholt 10.5522/04/10768622.v1 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_6700_K/10768622 <p>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. </p> 2019-11-27 12:55:39 hcp-Fe elasticity Geophysics