Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates

Dan J. Wilson; Bjoern Winkler; Erick A. Juarez-Arellano; Alexandra Friedrich; Karsten Knorr; Chris J. Pickard; Victor Milman

doi:10.1016/j.jpcs.2008.01.009

Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates

Dan J. Wilson, Bjoern Winkler, Erick A. Juarez-Arellano, Alexandra Friedrich, Karsten Knorr, Chris J. Pickard, Victor Milman

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

We present a density functional theory study of a variety of nitridosilicate and oxonitridoaluminosilicate systems. For the nitridosilicates, we have shown that the DFT-calculated equilibrium structures of BaYb-Si4N7, SrYb-Si4N7 and EuYb-Si4N7 are in good agreement with experiment. We then used the virtual crystal approximation (VCA) to study the effects of oxygen-doping on the nitrogen sites. We then added Si/Al disorder into our system, in order to model the properties of BaYb-SiAlON for pressures up to 50 GPa, in order to investigate recent experimental findings. We have found that this system is stable over the whole pressure range, and that the compression mechanism is pure bond length shortening. (C) 2008 Elsevier Ltd. All rights reserved.

Original language	English
Pages (from-to)	1861-1868
Number of pages	8
Journal	Journal of Physics and Chemistry of Solids
Volume	69
DOIs	https://doi.org/10.1016/j.jpcs.2008.01.009
Publication status	Published - Jul 2008

Keywords

inorganic compounds
ab initio calculations
equations-of-state
PLANE-WAVE
NITRIDOSILICATES
BAYBSI4N7
SIALONS
AL/SI

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10.1016/j.jpcs.2008.01.009

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title = "Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates",

abstract = "We present a density functional theory study of a variety of nitridosilicate and oxonitridoaluminosilicate systems. For the nitridosilicates, we have shown that the DFT-calculated equilibrium structures of BaYb-Si4N7, SrYb-Si4N7 and EuYb-Si4N7 are in good agreement with experiment. We then used the virtual crystal approximation (VCA) to study the effects of oxygen-doping on the nitrogen sites. We then added Si/Al disorder into our system, in order to model the properties of BaYb-SiAlON for pressures up to 50 GPa, in order to investigate recent experimental findings. We have found that this system is stable over the whole pressure range, and that the compression mechanism is pure bond length shortening. (C) 2008 Elsevier Ltd. All rights reserved.",

keywords = "inorganic compounds, ab initio calculations, equations-of-state, PLANE-WAVE, NITRIDOSILICATES, BAYBSI4N7, SIALONS, AL/SI",

author = "Wilson, {Dan J.} and Bjoern Winkler and Juarez-Arellano, {Erick A.} and Alexandra Friedrich and Karsten Knorr and Pickard, {Chris J.} and Victor Milman",

year = "2008",

month = jul,

doi = "10.1016/j.jpcs.2008.01.009",

language = "English",

volume = "69",

pages = "1861--1868",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier",

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TY - JOUR

T1 - Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates

AU - Wilson, Dan J.

AU - Winkler, Bjoern

AU - Juarez-Arellano, Erick A.

AU - Friedrich, Alexandra

AU - Knorr, Karsten

AU - Pickard, Chris J.

AU - Milman, Victor

PY - 2008/7

Y1 - 2008/7

N2 - We present a density functional theory study of a variety of nitridosilicate and oxonitridoaluminosilicate systems. For the nitridosilicates, we have shown that the DFT-calculated equilibrium structures of BaYb-Si4N7, SrYb-Si4N7 and EuYb-Si4N7 are in good agreement with experiment. We then used the virtual crystal approximation (VCA) to study the effects of oxygen-doping on the nitrogen sites. We then added Si/Al disorder into our system, in order to model the properties of BaYb-SiAlON for pressures up to 50 GPa, in order to investigate recent experimental findings. We have found that this system is stable over the whole pressure range, and that the compression mechanism is pure bond length shortening. (C) 2008 Elsevier Ltd. All rights reserved.

AB - We present a density functional theory study of a variety of nitridosilicate and oxonitridoaluminosilicate systems. For the nitridosilicates, we have shown that the DFT-calculated equilibrium structures of BaYb-Si4N7, SrYb-Si4N7 and EuYb-Si4N7 are in good agreement with experiment. We then used the virtual crystal approximation (VCA) to study the effects of oxygen-doping on the nitrogen sites. We then added Si/Al disorder into our system, in order to model the properties of BaYb-SiAlON for pressures up to 50 GPa, in order to investigate recent experimental findings. We have found that this system is stable over the whole pressure range, and that the compression mechanism is pure bond length shortening. (C) 2008 Elsevier Ltd. All rights reserved.

KW - inorganic compounds

KW - ab initio calculations

KW - equations-of-state

KW - PLANE-WAVE

KW - NITRIDOSILICATES

KW - BAYBSI4N7

KW - SIALONS

KW - AL/SI

UR - http://www.scopus.com/inward/record.url?scp=44549084118&partnerID=8YFLogxK

U2 - 10.1016/j.jpcs.2008.01.009

DO - 10.1016/j.jpcs.2008.01.009

M3 - Article

SN - 0022-3697

VL - 69

SP - 1861

EP - 1868

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

ER -

Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates

Abstract

Keywords

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