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Metadata Files

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

MSL enriched sub domains i

rock and melt physics
analogue modelling of geologic processes

Source

https://data.4tu.nl/articles/_/17121380/1

Source publisher

4TU.ResearchData


DOI

10.4121/17121380.v1


Creators

Sun, Shichuan

https://orcid.org/:

0000-0002-0350-1156

He, Yu

https://orcid.org/:

0000-0001-6518-585X

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

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


Dates

Issued:

2021-12-06


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

Creative Commons Attribution Non Commercial No Derivatives 4.0 International


Datacite version

1