cff-version: 1.2.0
abstract: "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."
authors:
  - family-names: Sun
    given-names: Shichuan
  - family-names: He
    given-names: Yu
  - family-names: Li
    given-names: Heping
  - family-names: Kim
    given-names: Duck Young
  - family-names: Mao
    given-names: Ho-kwang
title: "Elasticity of hcp-Fe alloys"
keywords:
version: 2
identifiers:
  - type: doi
    value: 10.4121/12932588.v2
license: CC BY-NC-ND 4.0
date-released: 2020-09-11