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A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction
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| Zeitschriftentitel: | APL Materials |
|---|---|
| Personen und Körperschaften: | , |
| In: | APL Materials, 7, 2019, 4 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
|
| Schlagwörter: |
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Asher, M. Diéguez, O. Asher, M. Diéguez, O. |
|---|---|
| author |
Asher, M. Diéguez, O. |
| spellingShingle |
Asher, M. Diéguez, O. APL Materials A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction General Engineering General Materials Science |
| author_sort |
asher, m. |
| spelling |
Asher, M. Diéguez, O. 2166-532X AIP Publishing General Engineering General Materials Science http://dx.doi.org/10.1063/1.5091840 <jats:p>Experimental studies have found a giant electrostriction effect in gadolinium-doped ceria (GDC) despite its low permittivity. This unique phenomenon has been linked to the presence of overcompensating vacancies and to the occurrence of a phase transition, implying an abrupt change in cation-oxygen bond distance. In this study, we have used computational methods based on density functional theory and on interatomic potentials to help understand the mechanism of the electrostriction effect in GDC. By combining these two methods, we obtained the lowest-energy configurations of Ce1−xGdxO2−x/2 in the entire range of x. Our results suggest that no ordinary phase transition exists as a function of the composition. However, the atomic rearrangements that occur as the concentration of vacancies and dopants increases cause an abrupt change in cation-oxygen bond distance that could be responsible for the electrostrictive properties of GDC.</jats:p> A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction APL Materials |
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A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_unstemmed |
A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_full |
A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_fullStr |
A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_full_unstemmed |
A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_short |
A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_sort |
a computational study of gadolinium-doped ceria: relationship between atomic arrangement and electrostriction |
| topic |
General Engineering General Materials Science |
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http://dx.doi.org/10.1063/1.5091840 |
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2019 |
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<jats:p>Experimental studies have found a giant electrostriction effect in gadolinium-doped ceria (GDC) despite its low permittivity. This unique phenomenon has been linked to the presence of overcompensating vacancies and to the occurrence of a phase transition, implying an abrupt change in cation-oxygen bond distance. In this study, we have used computational methods based on density functional theory and on interatomic potentials to help understand the mechanism of the electrostriction effect in GDC. By combining these two methods, we obtained the lowest-energy configurations of Ce1−xGdxO2−x/2 in the entire range of x. Our results suggest that no ordinary phase transition exists as a function of the composition. However, the atomic rearrangements that occur as the concentration of vacancies and dopants increases cause an abrupt change in cation-oxygen bond distance that could be responsible for the electrostrictive properties of GDC.</jats:p> |
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| author | Asher, M., Diéguez, O. |
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| description | <jats:p>Experimental studies have found a giant electrostriction effect in gadolinium-doped ceria (GDC) despite its low permittivity. This unique phenomenon has been linked to the presence of overcompensating vacancies and to the occurrence of a phase transition, implying an abrupt change in cation-oxygen bond distance. In this study, we have used computational methods based on density functional theory and on interatomic potentials to help understand the mechanism of the electrostriction effect in GDC. By combining these two methods, we obtained the lowest-energy configurations of Ce1−xGdxO2−x/2 in the entire range of x. Our results suggest that no ordinary phase transition exists as a function of the composition. However, the atomic rearrangements that occur as the concentration of vacancies and dopants increases cause an abrupt change in cation-oxygen bond distance that could be responsible for the electrostrictive properties of GDC.</jats:p> |
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| spelling | Asher, M. Diéguez, O. 2166-532X AIP Publishing General Engineering General Materials Science http://dx.doi.org/10.1063/1.5091840 <jats:p>Experimental studies have found a giant electrostriction effect in gadolinium-doped ceria (GDC) despite its low permittivity. This unique phenomenon has been linked to the presence of overcompensating vacancies and to the occurrence of a phase transition, implying an abrupt change in cation-oxygen bond distance. In this study, we have used computational methods based on density functional theory and on interatomic potentials to help understand the mechanism of the electrostriction effect in GDC. By combining these two methods, we obtained the lowest-energy configurations of Ce1−xGdxO2−x/2 in the entire range of x. Our results suggest that no ordinary phase transition exists as a function of the composition. However, the atomic rearrangements that occur as the concentration of vacancies and dopants increases cause an abrupt change in cation-oxygen bond distance that could be responsible for the electrostrictive properties of GDC.</jats:p> A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction APL Materials |
| spellingShingle | Asher, M., Diéguez, O., APL Materials, A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction, General Engineering, General Materials Science |
| title | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_full | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_fullStr | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_full_unstemmed | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_short | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| title_sort | a computational study of gadolinium-doped ceria: relationship between atomic arrangement and electrostriction |
| title_unstemmed | A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction |
| topic | General Engineering, General Materials Science |
| url | http://dx.doi.org/10.1063/1.5091840 |