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Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations
Authors:
David
Santamarı́a-pérez
(Universidad Complutense de Madrid, Spain)
,
Miriam
Marqués
(Universidad de Oviedo, Spain)
,
Raquel
Chuliá-jordán
(Universidad Complutense de Madrid, Spain)
,
José M.
Menendez
(Universidad de Oviedo, Spain)
,
Oscar
Gomis
(Universidad Politécnica de Valencia)
,
Javier
Ruiz-fuertes
(Universidad de Valencia, Spain)
,
Juan Angel
Sans Tresserras
(Universidad de Valencia)
,
Daniel
Errandonea
(Universidad de Valencia)
,
José M.
Recio
(Universidad de Oviedo, Spain)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Inorganic Chemistry
, VOL 51 (9)
, PAGES 5289 - 5298
State:
Published (Approved)
Published:
May 2012
Abstract: Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic structure calculations. From our experimental data, we have determined that two different high-pressure phase transitions take place at 5 and 10.5 GPa. The first pressure-induced transition is from the initial anti-PbCl2-like monoclinic structure (space group P21/n) to an orthorhombic Ag2Se-type structure (space group P212121). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P21/n phase has been found, which is a slight modification of the low-pressure structure (Co2Si-related structure). The initial monoclinic phase was fully recovered after decompression. Density functional and, in particular, GGA+U calculations present an overall good agreement with the experimental results in terms of the high-pressure sequence, cell parameters, and their evolution with pressure.
Subject Areas:
Chemistry
Instruments:
I15-Extreme Conditions