Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe equation of states and elasticity
Yunguo Li
Lidunka Vocadlo
John Brodholt
10.5522/04/11285966.v1
https://rdr.ucl.ac.uk/articles/Ab_initio_calculations_and_high_P-T_experiments_on_iron_iron_alloys_and_other_materials_hcp-Fe_equation_of_states_and_elasticity/11285966
<p>The folder includes the elastic calculations for the hcp-Fe at pressures from 60 GPa to 340 GPa.</p><p>Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. The strainâ€“stress method was used to calculate the isothermal elastic constants.</p>
2019-11-28 10:50:11
hcp Fe
elasticity