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- W1993215611 abstract "A sequence of pressure-induced phase transitions of vaesite, NiS(2), with pyrite structure, has been established from static LDA calculations. A dozen AX(2) candidate structures have been studied at high pressures including cotunnite (α-PbCl(2)), which is commonly observed in other AX(2) compounds at high pressures. At 150 GPa, vaesite transforms to a tetragonal phase (P4(2)/n) rather than cotunnite. This tetragonal structure is characterized by layers of Ni atoms in eight-fold coordination with S atoms rather than the nine-fold coordination observed in cotunnite. With further compression to about 7.5 Mbar, the tetragonal phase transforms into a hexagonal AlB(2)-type structure (P6/mmm) which is characterized by planar hexagonal layers of S intercalated by Ni atoms where each Ni atom is 12-fold coordinated by S atoms. Calculated band structures and valence electron density maps show S-S and Ni-S bonded interactions for NiS(2) under these extremely compressed conditions. The tetragonal phase may have geophysical implications if present in the Earth's core." @default.
- W1993215611 created "2016-06-24" @default.
- W1993215611 creator A5012296749 @default.
- W1993215611 creator A5026316660 @default.
- W1993215611 date "2010-05-21" @default.
- W1993215611 modified "2023-09-23" @default.
- W1993215611 title "Prediction of high-pressure polymorphism in NiS2at megabar pressures" @default.
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- W1993215611 doi "https://doi.org/10.1088/0953-8984/22/23/235401" @default.
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