Dataset
Data Publication
Data underlying the survey on Elasticity of hcp Fe-H alloy.
Sun, Shichuan | He, Yu | Kim, Duck Young | Li, Heping | Mao, Ho-Kwang
4TU.ResearchData
(2021)
Descriptions
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
Geophysics
FOS: Earth and related environmental sciences
Other Earth Sciences
Ab Initio Molecular Dynamics Calculations
Superionic state
Earth's inner core
Elasticity
Seismic velocity
hexagonal close-packed (HCP)
Corresponding MSL vocabulary keywords
elasticity
elasticity
MSL enriched keywords
Measured property
elasticity
Measured property
elasticity
Metadata
MSL enriched sub domains
rock and melt physics
analogue modelling of geologic processes
Resource Type
Source publisher
| 4TU.ResearchData |
DOI
| 10.4121/17121380.v1 |
Creators
| Sun, Shichuan |
| Personal |
| He, Yu |
| Personal |
| Kim, Duck Young |
| Li, Heping |
| Mao, Ho-Kwang |
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 |
| Organizational |
| University Of Chinese Academy Of Sciences, Beijing 100049, China |
| Organizational |
| Center For High Pressure And Technology Advanced Research, Shanghai 201203, China. |
| Organizational |
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
Dates
| Issued | 2021-12-06 |
Language
- no language entry found -
Funding References
| Funder Name | unknown |
| Award Title | Chinese Academy of Sciences (XDB 18010401) |
| Funder Name | unknown |
| Award Title | National Natural Science Foundation of China (41774101,42074104) |
| Funder Name | unknown |
| Award Title | Youth Innovation Promotion Association of CAS (2020394) |
Rights
| Name | Creative Commons Attribution Non Commercial No Derivatives 4.0 International |
| URI | https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode |
| Identifier | cc-by-nc-nd-4.0 |
| Identifier Scheme | SPDX |
| Scheme URI | https://spdx.org/licenses/ |
Locations
- no geo-locations found -