The stability and the structures of Fe-I and Fe-Br compounds under Earth core condition

ORAL

Abstract

The reactivity of Iron with non-metals is important for the steel industry as well as for understanding the Earth core compositions and properties. For latter case, it is essential to understand the change of chemical propensity of Fe under high pressure. Using first principles electronic structure calculations and the automatic crystal structure search method based on particle swarm optimization algorithm, we studied the stability and structures of Fe-I and Fe-Br compounds under high pressure up to 350 GPa. Our calculations show that the compounds with higher Fe composition become more stable with increasing pressure. Similar stability trend is also shown for Fe-Br compounds. We also found that Fe forms more stable compounds with I than Br, which is opposite to the chemical propensity at ambient pressure. These results suggest that the I/Br distribution ratio the Earth core might be much higher than we usually believe.

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Presenters

  • Xiaoli Wang

    School of Physics and Electronic Engineering, Linyi University

Authors

  • Xiaoli Wang

    School of Physics and Electronic Engineering, Linyi University

  • Jianfu Li

    School of Physics and Electronic Engineering, Linyi University

  • Frank Spera

    Department of Earth Science, University of California Santa Barbara, Earth of Science, University of California Santa Barbara

  • Matthew Jackson

    Department of Earth Science, University of California Santa Barbara, Earth of Science, University of California Santa Barbara

  • Maosheng Miao

    Chemistry and Biochemistry, California State University Northridge, California State University, Northridge, Cal State Univ - Northridge, Chemistry and Biochemistry, California State University, Northridge, Department of Chemistry and Biochemistry, California State University, Northridge