Sun, Shichuan; Yuan He; Kim, Duck Young; Mao, Ho-kwang (2020): Elasticity of hcp-Fe alloys. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/12932588.v1

Dataset

x choose version: version 2 - 2020-09-11 (latest)

• Geophysics

ab Initio Molecular Dynamics SimulationsWe (AIMD), elasticity, Fe alloys, Inner core

CC BY-NC-ND 4.0

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by Shichuan Sun, Yuan He, Duck Young Kim, Ho-kwang Mao

To share the metadata regarding on elasticity of hcp-Fe alloys, we have uploaded all the XDATCAR files produced in our calculations. Elastic constants of FeH0.25 (0, 2000, 3000, 4000, 5000 and 6000 K), FeO0.625 (0, 3000, 4000, 5000 and 5500 K) and FeC0.625 (0, 3000, 4000, 5000 and 5500 K) at 360 GPa were calculated by using ab initio molecular dynamics. Larger supercell and longer time-step were tested respectively to ensure the accuracy of results. Melting points were tested using two phase method.

• 2020-09-10 first online, published, posted

4TU.ResearchData

• Chinese Academy of Sciences 285 (XDB 18010401)
• Natural Science Foundation of China (41774101)
• Youth Innovation Promotion Association of CAS 288 (2020394)