Elasticity of hcp-Fe alloys
datasetposted on 11.09.2020 by Shichuan Sun, Yu He, Heping Li, Duck Young Kim, Ho-kwang Mao
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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.