Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-C SQS structure
datasetposted on 27.11.2019 by Yunguo Li, Lidunka Vocadlo, John Brodholt
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.
The folder contains the structures used for the cluster expansion for the hcp-Fe-Si-C alloy by using ATAT code.
It also contains the Monte Carlo calculations for the production of special quasirandom structures of the hcp-Fe-Si-C alloy.
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