Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores
Both experimental approach and atomistic simulations are performed in order to investigate the influence of the composition of pyrochlores on their radiation tolerance. Therefore, Gd2Ti2O7 and Gd2Zr2O7 were irradiated with 4MeV Au and 92MeV Xe ions in order to study the structural changes induced by...
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| Veröffentlicht in: | Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2014-05, Vol.326, p.228-233 |
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| container_title | Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms |
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| creator | Sattonnay, G. Thomé, L. Sellami, N. Monnet, I. Grygiel, C. Legros, C. Tetot, R. |
| description | Both experimental approach and atomistic simulations are performed in order to investigate the influence of the composition of pyrochlores on their radiation tolerance. Therefore, Gd2Ti2O7 and Gd2Zr2O7 were irradiated with 4MeV Au and 92MeV Xe ions in order to study the structural changes induced by low and high-energy irradiations. XRD results show that, for both irradiations, the structural modifications are strongly dependent on the sample composition: Gd2Ti2O7 is readily amorphized, whereas Gd2Zr2O7 is transformed into a radiation-resistant anion-deficient fluorite structure. Using atomistic simulations with new interatomic potentials derived from the SMTB-Q model, the lattice properties and the defect formation energies were calculated in Gd2Ti2O7 and Gd2Zr2O7. Calculations show that titanates have a more covalent character than zirconates. Moreover, in Gd2Ti2O7 the formation of cation antisite defects leads to strong local distortions around Ti-defects and to a decrease of the Ti coordination number, which are not observed in Gd2Zr2O7. Thus, the radiation resistance is related to the defect stability: the accumulation of structural distortions around Ti-defects could drive the Gd2Ti2O7 amorphization induced by irradiation. |
| doi_str_mv | 10.1016/j.nimb.2013.09.029 |
| format | Article |
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Therefore, Gd2Ti2O7 and Gd2Zr2O7 were irradiated with 4MeV Au and 92MeV Xe ions in order to study the structural changes induced by low and high-energy irradiations. XRD results show that, for both irradiations, the structural modifications are strongly dependent on the sample composition: Gd2Ti2O7 is readily amorphized, whereas Gd2Zr2O7 is transformed into a radiation-resistant anion-deficient fluorite structure. Using atomistic simulations with new interatomic potentials derived from the SMTB-Q model, the lattice properties and the defect formation energies were calculated in Gd2Ti2O7 and Gd2Zr2O7. Calculations show that titanates have a more covalent character than zirconates. Moreover, in Gd2Ti2O7 the formation of cation antisite defects leads to strong local distortions around Ti-defects and to a decrease of the Ti coordination number, which are not observed in Gd2Zr2O7. Thus, the radiation resistance is related to the defect stability: the accumulation of structural distortions around Ti-defects could drive the Gd2Ti2O7 amorphization induced by irradiation.</description><identifier>ISSN: 0168-583X</identifier><identifier>ISSN: 1872-9584</identifier><identifier>EISSN: 1872-9584</identifier><identifier>EISSN: 0168-583X</identifier><identifier>DOI: 10.1016/j.nimb.2013.09.029</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Amorphization ; Atomistic simulation ; Condensed Matter ; Defects ; Distortion ; Ion irradiation ; Irradiation ; Materials Science ; Mathematical models ; Physics ; Pyrochlores ; Radiation tolerance ; Simulation ; Titanium ; X-ray diffraction</subject><ispartof>Nuclear instruments & methods in physics research. 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Section B, Beam interactions with materials and atoms</title><description>Both experimental approach and atomistic simulations are performed in order to investigate the influence of the composition of pyrochlores on their radiation tolerance. Therefore, Gd2Ti2O7 and Gd2Zr2O7 were irradiated with 4MeV Au and 92MeV Xe ions in order to study the structural changes induced by low and high-energy irradiations. XRD results show that, for both irradiations, the structural modifications are strongly dependent on the sample composition: Gd2Ti2O7 is readily amorphized, whereas Gd2Zr2O7 is transformed into a radiation-resistant anion-deficient fluorite structure. Using atomistic simulations with new interatomic potentials derived from the SMTB-Q model, the lattice properties and the defect formation energies were calculated in Gd2Ti2O7 and Gd2Zr2O7. Calculations show that titanates have a more covalent character than zirconates. Moreover, in Gd2Ti2O7 the formation of cation antisite defects leads to strong local distortions around Ti-defects and to a decrease of the Ti coordination number, which are not observed in Gd2Zr2O7. Thus, the radiation resistance is related to the defect stability: the accumulation of structural distortions around Ti-defects could drive the Gd2Ti2O7 amorphization induced by irradiation.</description><subject>Amorphization</subject><subject>Atomistic simulation</subject><subject>Condensed Matter</subject><subject>Defects</subject><subject>Distortion</subject><subject>Ion irradiation</subject><subject>Irradiation</subject><subject>Materials Science</subject><subject>Mathematical models</subject><subject>Physics</subject><subject>Pyrochlores</subject><subject>Radiation tolerance</subject><subject>Simulation</subject><subject>Titanium</subject><subject>X-ray diffraction</subject><issn>0168-583X</issn><issn>1872-9584</issn><issn>1872-9584</issn><issn>0168-583X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNp9kc2KFDEUhYMo2I6-gKssBakyP52alLhphtERGtwouAup5MZKk6rEpLrp8U3mbU1PqUuzCZz7nQv3HIReU9JSQrt3h3b209AyQnlL-paw_gnaUHnNml7I7VO0qZBshOTfn6MXpRxIfYKLDXq4PSfIfoJ50QHrlHLUZsR6tlgvcfJl8QYXPx2DXnycC14i9vMJqv5DL4CXEXDW1j9O6zBA1rMBHB02cUoBzjievYXyHu9SCt78BR-deoo5jf7XKlZPus_RjCFmKC_RM6dDgVd__iv07ePt15u7Zv_l0-eb3b4xWy6WxpGeDJLZodeD7YQbKEjZW8EMON5pAZpZ4pgTA9_2jEuokhPQOSCM0YHyK_R23TvqoFKNQud7FbVXd7u98jNLXBHS82suxelCv1npGtTPY41B1YwMhKBniMeiaNcRIjuyJRVlK2pyLCWD-7edEnVpTR3UpTV1aU2RXtXWqunDaoJ68slDVsV4qIlan8Esykb_P_tvNbSlWQ</recordid><startdate>20140501</startdate><enddate>20140501</enddate><creator>Sattonnay, G.</creator><creator>Thomé, L.</creator><creator>Sellami, N.</creator><creator>Monnet, I.</creator><creator>Grygiel, C.</creator><creator>Legros, C.</creator><creator>Tetot, R.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>7U5</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-4915-1016</orcidid><orcidid>https://orcid.org/0000-0002-3821-6670</orcidid></search><sort><creationdate>20140501</creationdate><title>Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores</title><author>Sattonnay, G. ; Thomé, L. ; Sellami, N. ; Monnet, I. ; Grygiel, C. ; Legros, C. ; Tetot, R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c435t-f090b82db9abd65fb1e889d52cef36a5ea2d0f2f5b349238ea5ef5e6fe0221b13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Amorphization</topic><topic>Atomistic simulation</topic><topic>Condensed Matter</topic><topic>Defects</topic><topic>Distortion</topic><topic>Ion irradiation</topic><topic>Irradiation</topic><topic>Materials Science</topic><topic>Mathematical models</topic><topic>Physics</topic><topic>Pyrochlores</topic><topic>Radiation tolerance</topic><topic>Simulation</topic><topic>Titanium</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sattonnay, G.</creatorcontrib><creatorcontrib>Thomé, L.</creatorcontrib><creatorcontrib>Sellami, N.</creatorcontrib><creatorcontrib>Monnet, I.</creatorcontrib><creatorcontrib>Grygiel, C.</creatorcontrib><creatorcontrib>Legros, C.</creatorcontrib><creatorcontrib>Tetot, R.</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Nuclear instruments & methods in physics research. 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Using atomistic simulations with new interatomic potentials derived from the SMTB-Q model, the lattice properties and the defect formation energies were calculated in Gd2Ti2O7 and Gd2Zr2O7. Calculations show that titanates have a more covalent character than zirconates. Moreover, in Gd2Ti2O7 the formation of cation antisite defects leads to strong local distortions around Ti-defects and to a decrease of the Ti coordination number, which are not observed in Gd2Zr2O7. Thus, the radiation resistance is related to the defect stability: the accumulation of structural distortions around Ti-defects could drive the Gd2Ti2O7 amorphization induced by irradiation.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.nimb.2013.09.029</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-4915-1016</orcidid><orcidid>https://orcid.org/0000-0002-3821-6670</orcidid></addata></record> |
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| subjects | Amorphization Atomistic simulation Condensed Matter Defects Distortion Ion irradiation Irradiation Materials Science Mathematical models Physics Pyrochlores Radiation tolerance Simulation Titanium X-ray diffraction |
| title | Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores |
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