TY - DATA
T1 - Elasticity of hcp-Fe alloys
PY - 2020/09/11
AU - Shichuan Sun
AU - Yu He
AU - Heping Li
AU - Duck Young Kim
AU - Ho-kwang Mao
UR - https://data.4tu.nl/articles/dataset/Elasticity_of_hcp-Fe_alloys/12932588/2
DO - 10.4121/12932588.v2
KW - Fe alloys
KW - Inner core
KW - elasticity
KW - ab Initio Molecular Dynamics SimulationsWe (AIMD)
N2 - 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.
ER -