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LINUX Cluster Project

High pressure properties of Fe2SiO4 fayalite from ab-initio


Institution

  • Name: Universität Bayreuth;Bayerisches Geoinstitut
  • Address: Universitätsstraße 30, 95447 Bayreuth
  • Project Proposal Date: 2018-05-28 14:36:52

Abstract:

1.First-principles (FP) computations on physical properties of Earth materials under high pressure provide valuable information on the properties of Earth?s interior under high pressure. Computations based on density functional theory (DFT) provide ease in access to information on physical properties that are difficult to measure experimentally in the laboratory. Such studies on the properties of Mg- and Al-bearing silicates and oxides did obtain good agreement with experiments and hence inherent predictive power. For Fe-bearing compounds this is different, as standard implementation of DFT fail to reproduce the insulting nature of these compounds and predict metallic states for this wide class of materials. This is of great significance as Fe is the 5th most abundant element in the silicate portion of the Earth (crust and mantle), and the all Mg-bearing minerals readily form solid solutions with their Fe-counterpart. Methods to overcome this shortcoming involve the correction of the electronic self-interaction that is inherent to DFT, and the LDA+U method had considerable success in doing so. In assessing the mineralogy of the Earth?s interior such methods are hence of great importance. Here we plan to apply the LDA+U method as implemented in the ?standard? community codes for band structure computations on the prototype of Fe-bearing silicate, Fe2SiO4 fayalite. In the current we pursue the following line of research: Development of the electronic and magnetic structure in Fe2SiO4 under pressure. This has only been explored at ambient pressure by experiment and computations. For this we will use the software package VASP - for which we hold a license - that is maintained at LRZ. As these are extensive computations, well maintained at the LRZ linux cluster in order to evaluate the energetics of structures considered in an efficient way.