Auflistung Geochemie, Mineralogie, Petrologie nach Schlagwort "density functional theory"

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    • Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 

      Spahr, Dominik; Stękiel, Michał; Zimmer, Dominik; Bayarjargal, Lkhamsuren; Bunk, Katja; Morgenroth, Wolfgang; Milman, Victor; Refson, Keith; Jochym, Dominik; Byrne, Peter J. P.; Winkler, Björn (Acta Crystallographica Section B, 2020-11-11)
      High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs ...

    • Strong Sequestration of Hydrogen Into the Earth's Core During Planetary Differentiation 

      Yuan, LiangORCIDiD; Steinle-Neumann, GerdORCIDiD (Geophysical Research Letters, 2020)
      We explore the partitioning behavior of hydrogen between coexisting metal and silicate melts at conditions of the magma ocean and the current core–mantle boundary with the help of density functional theory molecular dynamics. ...