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

Shichuan Sun; Yu He; Duck Young Kim; Heping Li; Ho-Kwang Mao;

2021 || 4TU.ResearchData

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.

Originally assigned keywords

Corresponding MSL vocabulary keywords

MSL enriched keywords

MSL enriched sub domains
  • rock and melt physics
  • analogue modelling of geologic processes
  • geochemistry
Source http://dx.doi.org/10.4121/17121380.v1
Source publisher 4TU.ResearchData
DOI 10.4121/17121380.v1
Authors
  • Shichuan Sun
  • Yu He
  • Duck Young Kim
  • Heping Li
  • Ho-Kwang Mao
Contributors
  • 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
Citation 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