Elasticity of hcp-Fe alloys

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

2020 || 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), 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.

Originally assigned keywords

Corresponding MSL vocabulary keywords

MSL enriched keywords

MSL enriched sub domains
  • rock and melt physics
  • analogue modelling of geologic processes
Source http://dx.doi.org/10.4121/12932588.v2
Source publisher 4TU.ResearchData
DOI 10.4121/12932588.v2
Authors
  • Shichuan Sun
  • Yu He
  • Heping Li
  • Duck Young Kim
  • Ho-kwang Mao
References
  • Sun, S., He, Y., Li, H., Kim, D. Y., & Mao, H.-kwang. (2020). Elasticity of hcp-Fe alloys (Version 2) [Data set]. 4TU.ResearchData. https://doi.org/10.4121/12932588
  • 10.4121/12932588
  • IsIdenticalTo
Citation Sun, S., He, Y., Li, H., Kim, D. Y., & Mao, H.-kwang. (2020). Elasticity of hcp-Fe alloys (Version 2) [Data set]. 4TU.ResearchData. https://doi.org/10.4121/12932588.V2