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Elasticity of hcp-Fe alloys

dataset
posted on 11.09.2020 by Shichuan Sun, Yu He, Heping Li, 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.

Funding

Chinese Academy of Sciences 285 (XDB 18010401)

Natural Science Foundation of China (41774101)

Youth Innovation Promotion Association of CAS 288 (2020394)

History

Publisher

4TU.ResearchData

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