Elasticity of hcp-Fe alloys

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.

为共享六方最密堆积铁（hcp-Fe）合金弹性相关的元数据，我们上传了本次计算生成的全部XDATCAR文件。本研究采用从头算分子动力学（ab initio molecular dynamics）方法，计算了360 GPa压力下FeH₀.₂₅（温度分别为0、2000、3000、4000、5000及6000 K）、FeO₀.₆₂₅（温度分别为0、3000、4000、5000及5500 K）以及FeC₀.₆₂₅（温度分别为0、3000、4000、5000及5500 K）的弹性常数。为确保计算结果的准确性，我们分别测试了更大超晶胞与更长时间步长的计算方案。此外，我们采用双相法测试了各体系的熔点。