Cadmium and indium defects in ceria and their interaction with oxygen vacancies and small polarons
Identifieur interne : 01B559 ( Main/Repository ); précédent : 01B558; suivant : 01B560Cadmium and indium defects in ceria and their interaction with oxygen vacancies and small polarons
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Abstract
Atomistic simulation calculations have been used to investigate the energetics of defect clustering and migration in ceria. The defects considered are In3+, Cd2+, their associated oxygen vacancies, and small polarons modeled as Ce3+ ions. Thus a range of complex defect clusters is considered. The overall aim of the study is to generate a better understanding of these defects as they relate to recent experimental results obtained using perturbed-angular-correlation spectroscopy. The calculations are successful in this regard, correctly predicting both binding energies and an oxygen migration activation energy. More importantly, the calculations provide an atomistic explanation for certain of the experimental observations. As such, the synergy between calculations and experiment is an important feature of this paper.
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Pryde</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">Royaume-Uni</country><wicri:regionArea>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS</wicri:regionArea><wicri:noRegion>London W1X 4BS</wicri:noRegion></affiliation></author><author><name sortKey="Vyas, Shyam" uniqKey="Vyas S">Shyam Vyas</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">Royaume-Uni</country><wicri:regionArea>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS</wicri:regionArea><wicri:noRegion>London W1X 4BS</wicri:noRegion></affiliation></author><author><name sortKey="Grimes, Robin W" uniqKey="Grimes R">Robin W. Grimes</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">Royaume-Uni</country><wicri:regionArea>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS</wicri:regionArea><wicri:noRegion>London W1X 4BS</wicri:noRegion></affiliation></author><author><name sortKey="Gardner, John A" uniqKey="Gardner J">John A. Gardner</name><affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Department of Physics, Oregon State University, Corvallis, Oregon 97331-6507</s1><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Oregon</region></placeName><wicri:cityArea>Department of Physics, Oregon State University, Corvallis</wicri:cityArea></affiliation></author><author><name sortKey="Wang, Ruiping" uniqKey="Wang R">Ruiping Wang</name><affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Department of Physics, Oregon State University, Corvallis, Oregon 97331-6507</s1><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Oregon</region></placeName><wicri:cityArea>Department of Physics, Oregon State University, Corvallis</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">95-0558030</idno><date when="1995-11-01">1995-11-01</date><idno type="stanalyst">PASCAL 95-0558030 AIP</idno><idno type="RBID">Pascal:95-0558030</idno><idno type="wicri:Area/Main/Corpus">01BB66</idno><idno type="wicri:Area/Main/Repository">01B559</idno></publicationStmt><seriesStmt><idno type="ISSN">0163-1829</idno><title level="j" type="abbreviated">Phys. Rev. B</title><title level="j" type="main">Physical Review B (Condensed Matter)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Activation energy</term><term>Cadmium additions</term><term>Cerium oxides</term><term>Computerized simulation</term><term>Crystal defects</term><term>Impurities</term><term>Indium additions</term><term>Migration</term><term>Polarons</term><term>Theoretical study</term><term>Vacancies</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etude théorique</term><term>6172C</term><term>6172J</term><term>7784B</term><term>Energie activation</term><term>Addition cadmium</term><term>Cérium oxyde</term><term>Simulation ordinateur</term><term>Défaut cristallin</term><term>Impureté</term><term>Addition indium</term><term>Migration</term><term>Polaron</term><term>Lacune</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Migration</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Atomistic simulation calculations have been used to investigate the energetics of defect clustering and migration in ceria. The defects considered are In<sup>3+</sup>, Cd<sup>2+</sup>, their associated oxygen vacancies, and small polarons modeled as Ce<sup>3+</sup> ions. Thus a range of complex defect clusters is considered. The overall aim of the study is to generate a better understanding of these defects as they relate to recent experimental results obtained using perturbed-angular-correlation spectroscopy. The calculations are successful in this regard, correctly predicting both binding energies and an oxygen migration activation energy. More importantly, the calculations provide an atomistic explanation for certain of the experimental observations. As such, the synergy between calculations and experiment is an important feature of this paper.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0163-1829</s0></fA01><fA02 i1="01"><s0>PRBMDO</s0></fA02><fA03 i2="1"><s0>Phys. Rev. B</s0></fA03><fA05><s2>52</s2></fA05><fA06><s2>18</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Cadmium and indium defects in ceria and their interaction with oxygen vacancies and small polarons</s1></fA08><fA11 i1="01" i2="1"><s1>PRYDE (Alexandra K. A.)</s1></fA11><fA11 i1="02" i2="1"><s1>VYAS (Shyam)</s1></fA11><fA11 i1="03" i2="1"><s1>GRIMES (Robin W.)</s1></fA11><fA11 i1="04" i2="1"><s1>GARDNER (John A.)</s1></fA11><fA11 i1="05" i2="1"><s1>WANG (Ruiping)</s1></fA11><fA14 i1="01"><s1>The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Physics, Oregon State University, Corvallis, Oregon 97331-6507</s1><sZ>4 aut.</sZ><sZ>5 aut.</sZ></fA14><fA20><s1>13214-13222</s1></fA20><fA21><s1>1995-11-01</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>144B</s2></fA43><fA44><s0>8100</s0><s1>© AIP</s1></fA44><fA47 i1="01" i2="1"><s0>95-0558030</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physical Review B (Condensed Matter)</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>Atomistic simulation calculations have been used to investigate the energetics of defect clustering and migration in ceria. The defects considered are In<sup>3+</sup>, Cd<sup>2+</sup>, their associated oxygen vacancies, and small polarons modeled as Ce<sup>3+</sup> ions. Thus a range of complex defect clusters is considered. The overall aim of the study is to generate a better understanding of these defects as they relate to recent experimental results obtained using perturbed-angular-correlation spectroscopy. The calculations are successful in this regard, correctly predicting both binding energies and an oxygen migration activation energy. More importantly, the calculations provide an atomistic explanation for certain of the experimental observations. 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