%0 Generic
%A Sun, Shichuan
%A He, Yu
%A Kim, Duck Young
%A Li, Heping
%A Mao, Ho-Kwang
%D 2021
%T Data underlying the survey on Elasticity of hcp Fe-H alloy.
%U https://data.4tu.nl/articles/dataset/Data_underlying_the_survey_on_Elasticity_of_hcp_Fe-H_alloy_/17121380/1
%R 10.4121/17121380.v1
%K Ab Initio Molecular Dynamics Calculations
%K Superionic state
%K Earth's inner core
%K Elasticity
%K Seismic velocity
%K hexagonal close-packed (HCP)
%X 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), FeH0.0625 (6000 K), FeH0.125 (6000 K) and FeH0.375 (6000 K) at 360 GPa and FeH0.25 (5500 K ) at 330 GPa were calculated by using ab initio molecular dynamics. Migration properties were calculated using Climbing-Image Nudged Elastic Band (CINEB) method.
%I 4TU.ResearchData