High-to-low spin transition in iron in Magnesiow\"{u}stite: elastic properties

ORAL

Abstract

The high-to-low spin transition in iron in Magnesiow\"{u}stite (Mw), Mg$_{(1-x)}$Fe$_{x}$,O, is accompanied by considerable volume reduction. This changes the elastic properties of Mw across this transition. Using an LDA+U method with consistently calculated Hubbard U, we investigate the elastic signature of this transition. We find temperature sensitive changes in elasticity across this transition. In Earth's lower mantle, this transition should occur continuously and leave behind an unnoticeable sign.

*Research supported by NSF/EAR 0230319, NSF/ITR 0428774, VLab, NSF/ITR 0325218, ITAMIT, Ehime University Project Fund DE: 3620 Mineral and crystal chemistry (1042)

Authors

  • Cesar R.S. da Silva

    • Minnesota Supercomputing Institute, University of Minnesota
  • Taku Tsuchiya

    • Geodynamics Research Center, Ehime University, Japan
  • Renata M. Wentzcovitch

    • Department of Chemical Engineering and Materials Science, Minnesota Supercomputing Institute, University of Minnesota
  • Stefano de Gironcoli

    • SISSA and DEMOCRITOS National Simulation Center, Trieste, Italy