Elasticity of hcp-Fe alloys

doi: 10.4121/12932588.v2
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/12932588
Datacite citation style:
Sun, Shichuan; He, Yu; Li, Heping; Kim, Duck Young; Mao, Ho-kwang (2020): Elasticity of hcp-Fe alloys. Version 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/12932588.v2
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset
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version 2 - 2020-09-11 (latest)
version 1 - 2020-09-10
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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), FeO0.625 (0, 3000, 4000, 5000 and 5500 K) and FeC0.625 (0, 3000, 4000, 5000 and 5500 K) at 360 GPa were calculated by using ab initio molecular dynamics. Larger supercell and longer time-step were tested respectively to ensure the accuracy of results. Melting points were tested using two phase method.
history
  • 2020-09-10 first online
  • 2020-09-11 published, posted
publisher
4TU.ResearchData
funding
  • Chinese Academy of Sciences 285 (XDB 18010401)
  • Natural Science Foundation of China (41774101)
  • Youth Innovation Promotion Association of CAS 288 (2020394)

DATA

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