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High pressure stability of the monosilicides of cobalt and the platinum group elements

Abstract : The high pressure stability of CoSi, RuSi, RhSi, PdSi, OsSi, IrSi and PtSi was investigated by static first-principles calculations up to 300 GPa at 0 K. As found experimentally, at atmospheric pressure, CoSi, RuSi and OsSi were found to adopt the cubic epsilon-FeSi structure (P2(1)3) whereas RhSi, PdSi, IrSi and PtSi were found to adopt the orthorhombic MnP (Pnma) structure. At high pressure, CoSi, RuSi and OsSi show a phase transition to the CsCl structure (Pm (3) over barm) structure at 270 GPa, 7 GPa and 6 GPa respectively. RhSi and IrSi were found to transform to an e-FeSi structure at 10 GPa and 25 GPa. For PdSi and PtSi, a transformation from the MnP structure to the tetragonal CuTi structure (P4/nmm) occurs at 13 GPa and 20 GPa. The pressure dependence of the electronic density of states reveals that RuSi and OsSi are semiconductors in the epsilon-FeSi structure and become metallic in the CsCl structure. RhSi and IrSi are metals in the MnP structure and become semimetals in their high pressure epsilon-FeSi form. CoSi in the epsilon-FeSi configuration is a semimetal. PdSi and PtSi remain metallic throughout up to 300 GPa. (C) 2014 Elsevier B.V. All rights reserved.
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Submitted on : Thursday, October 31, 2019 - 11:01:05 AM
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Jean-Alexis Hernandez, L. Vocadlo, I. G. Wood. High pressure stability of the monosilicides of cobalt and the platinum group elements. Journal of Alloys and Compounds, Elsevier, 2015, 626, pp.375-380. ⟨10.1016/j.jallcom.2014.11.179⟩. ⟨hal-02341062⟩

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