%0 Generic %A Li, Yunguo %A Vocadlo, Lidunka %A Brodholt, John %D 2019 %T Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6500 K %U 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/10767884 %R 10.5522/04/10767884.v1 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280735 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280741 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280744 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280747 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280945 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280948 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280951 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280954 %2 https://rdr.ucl.ac.uk/ndownloader/files/19280963 %2 https://rdr.ucl.ac.uk/ndownloader/files/19281038 %2 https://rdr.ucl.ac.uk/ndownloader/files/19281044 %K hcp-Fe %K elasticity %K Geophysics %X The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 6500 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.
%I University College London