Gomis Hilario, O.; Santamaria Pérez, D.; Chuliá-Jordaán, R.; Marqués, M.; Menendez, JM.; Ruiz-Fuertes, J.; Sans, JA.... (2012). Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations. Inorganic Chemistry. 51:5289-5298. doi:10.1021/ic300236p
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/28139
Title:
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Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations
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Author:
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Gomis Hilario, Oscar
Santamaria Pérez, David
Chuliá-Jordaán, Raquel
Marqués, Míriam
Menendez, José M.
Ruiz-Fuertes, Javier
Sans, Juan A.
Errandonea, Daniel
Recio, José Manuel
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UPV Unit:
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Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica
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Issued date:
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Abstract:
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[EN] 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 ...[+]
[EN] 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 P2(1)/n) to an orthorhombic Ag2Se-type structure (space group P2(1)2(1)2(1)). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P2(1)/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
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Subjects:
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Brillouin-zone integrations
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Low-temperature form
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Crystal-structure
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Phase-transitions
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High-pressures
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Cations
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Beta-ag2s
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Copyrigths:
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Cerrado |
Source:
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Inorganic Chemistry. (issn:
0020-1669
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DOI:
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10.1021/ic300236p
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Publisher:
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American Chemical Society
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Publisher version:
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http://pubs.acs.org/doi/pdf/10.1021/ic300236p
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Project ID:
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Spanish Consolider Ingenio 2010 Program
Spanish MICCIN
Comunidad de Madrid and European Social Fund: S2009/PPQ-155
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Thanks:
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Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by the Spanish MICCIN under Projects No. CTQ2009-14596-C02-01/02 and MAT2010-21270-C04-01, ...[+]
Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by the Spanish MICCIN under Projects No. CTQ2009-14596-C02-01/02 and MAT2010-21270-C04-01, as well as from Comunidad de Madrid and European Social Fund: S2009/PPQ-1551 4161893 (QUI-MAPRES). The Diamond Light Source is also acknowledged for provision of beamtime. O.G. acknowledges financial support from the Vicerrectorado de Investigacion y Desarrollo de la UPV (Grants PAID-06-11 and PAID-05-11 through projects UPV2012-1469 and UPV2012-2682, respectively). M.M. is also grateful to the Principado de Asturias and FICYT for a Clarin postdoctoral fellowship (POST 10-54).
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Type:
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Artículo
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