<![CDATA[Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: Carbon partitioning between solid and liquid iron]]>

2026-05-26T15:27:09Z https://api.figshare.com/v2/oai

oai:figshare.com:article/10783589 2019-11-27T12:53:14Z category_25873 category_25783 category_25816 portal_549 item_type_3 month_year_11_2019

10.5522/04/10783589.v1 https://figshare.com/articles/dataset/Ab_initio_calculations_and_high_P-T_experiments_on_iron_iron_alloys_and_other_materials_Carbon_partitioning_between_solid_and_liquid_iron/10783589 https://ndownloader.figshare.com/files/19298213 https://ndownloader.figshare.com/files/19298768 Li, Yunguo Yunguo Li 0000-0002-6221-7585 Vocadlo, Lidunka Lidunka Vocadlo Brodholt, John John Brodholt <![CDATA[Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: Carbon partitioning between solid and liquid iron]]> Geophysics not elsewhere classified Geochemistry not elsewhere classified Mineralogy and crystallography Carbon inner-core boundary partition coefficient Geophysics Geochemistry not elsewhere classified Mineralogy 2019-11-27 2019-11-27 Dataset 2019 University College London The chemical potential of C can be integrating the free energy difference. Five equally spaced points were used for each integration.

The ab initio molecular dynamics calculations were performed by using the Vienna Ab initio Simulation Package.

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