Unfortunately this page does not have a mobile or narrow screen view. Please switch to a desktop computer or increase the size of your browser. For tablets try flipping the screen.
Data Publication
Data underlying the survey on Elasticity of hcp Fe-H alloy.
Shichuan Sun | Yu He | Duck Young Kim | Heping Li | Ho-Kwang Mao
4TU.ResearchData
(2021)
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.
Keywords
Originally assigned keywords
Corresponding MSL vocabulary keywords
MSL enriched keywords
MSL enriched sub domains i
Source publisher
4TU.ResearchData
DOI
10.4121/17121380.v1
Authors
Shichuan Sun
Yu He
Duck Young Kim
Heping Li
Ho-Kwang Mao
Contributers
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
Other
University of Chinese Academy of Sciences, Beijing 100049, China
Other
Center for High Pressure and Technology Advanced Research, Shanghai 201203, China.
Other
Citiation
Sun, S., He, Y., Kim, D. Y., Li, H., & Mao, H.-K. (2021). Data underlying the survey on Elasticity of hcp Fe-H alloy. (Version 1) [Data set]. 4TU.ResearchData. https://doi.org/10.4121/17121380.V1