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Data underlying the survey on Elasticity of hcp Fe-H alloy.

posted on 06.12.2021, 12:41 authored by Shichuan SunShichuan Sun, Yu HeYu He, Duck Young Kim, Heping Li, 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), FeH0.0625 (6000 K), FeH0.125 (6000 K) and FeH0.375 (6000 K) at 360 GPa and FeH0.25 (5500 K ) at 330 GPa were calculated by using ab initio molecular dynamics. Migration properties were calculated using Climbing-Image Nudged Elastic Band (CINEB) method.


Chinese Academy of Sciences (XDB 18010401)

National Natural Science Foundation of China (41774101,42074104)

Youth Innovation Promotion Association of CAS (2020394)





vasp files.


Key Laboratory of High-Temperature and High-Pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, Guizhou, China;University of Chinese Academy of Sciences, Beijing 100049, China; Center for High Pressure and Technology Advanced Research, Shanghai 201203, China.