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Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe equation of states and elasticity

posted on 28.11.2019, 10:50 by Yunguo Li, Lidunka Vocadlo, John Brodholt

The folder includes the elastic calculations for the hcp-Fe at pressures from 60 GPa to 340 GPa.

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




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