Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-C SQS structure
Yunguo Li
Lidunka Vocadlo
John Brodholt
10.5522/04/10782161.v1
https://rdr.ucl.ac.uk/articles/dataset/Ab_initio_calculations_and_high_P-T_experiments_on_iron_iron_alloys_and_other_materials_hcp-Fe-Si-C_SQS_structure/10782161
The folder contains the structures used for the cluster expansion for the hcp-Fe-Si-C alloy by using ATAT code.<div>It also contains the Monte Carlo calculations for the production of special quasirandom structures of the hcp-Fe-Si-C alloy.</div>
2019-11-27 12:57:39
hcp-Fe
elasticity
SQS
Geophysics