Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations

Thomas, B.S.; Marks, Nigel A.; Begg, B. D.

doi:10.1016/j.nimb.2006.11.069

Cited by 72 publications

(44 citation statements)

References 46 publications

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“…Heavy charged particles can produce obvious lattice damage due to large [16]. The researches indicated that the vacancies and interstitials do not cause significant perturbation of the lattice [17]. The calculated results also indicated that beta radiation would not induce structural change during the beta decay of 90 Sr as the mass of beta particle is too less [2].…”

Section: Resultsmentioning

confidence: 99%

Response of strontium titanate to electron irradiation for the immobilization of strontium

Yang

Luo

Dong

et al. 2014

J Radioanal Nucl Chem

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The radiation tolerance is a critical concern in nuclear waste host materials due to the decay of constituent radioactive elements. In order to evaluate the effect of beta irradiation on ceramic waste forms, the bulk SrTiO 3 ceramic was subjected to 1.8 MeV of electron irradiation and characterized by X-ray diffraction, Raman spectroscopy and field scanning electron microscope, respectively. The dose rate was compared between electron irradiation and decay of 90 Sr. The results indicated that the as-prepared ceramic exhibits excellent resistance to electron radiation. The pristine crystalline form was retained after 1.8 MeV electron radiation. Also no noticeable change was observed in the measured elements distribution of the irradiated sample. The results indicated that the irradiation damage via beta decay is imperceptible in ceramic solids.

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Section: Resultsmentioning

confidence: 99%

Response of strontium titanate to electron irradiation for the immobilization of strontium

Yang

Luo

Dong

et al. 2014

J Radioanal Nucl Chem

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“…7. For an oxygen Frenkel pair, if the displaced oxygen does not relax to its original position, it forms a split interstitial as described previously [18]. The most favourable Frenkel pairs are when the vacancy and the split interstitial are second neighbours on the oxygen sublattice (i.e.…”

Section: B Oxygen and Titanium Defectsmentioning

confidence: 92%

“…It has also been used to calculate displacement threshold energies as well as defects formation energies [18] and compared to DFT calculations [19]. This potential has also been used in a study of SrTiO 3 grain boundaries [20].…”

Section: Modelmentioning

confidence: 99%

“…[UPDATED] It has been shown that Frenkel pairs are the most favourable oxygen defect in stoichiometric SrTiO 3 , and that oxygen interstitials tended to split, aligned along 100 directions [18]. TiO 3 excess has been shown to make titanium antisite defects (in which a Ti ion is swapped with a nearby Sr ion) more favourable.…”

Section: Defect Creationmentioning

confidence: 99%

“…[UPDATED] The values reported in [18] for O Frenkel pairs using the same empirical potentials are 10.1 eV and 9. [UPDATED] Formation energies shown in Fig.…”

Section: B Oxygen and Titanium Defectsmentioning

confidence: 99%

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Cation ordering and oxygen transport behaviour in Sr_1−3x/2La_xTiO₃perovskites

Fossati

Grimes

2017

J. Mater. Chem. A

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Molecular dynamics and genetic algorithm simulations are used to identify the mechanisms by which oxygen is transported through the Sr 1−3x/2 La x TiO 3 family of perovskites as a function of x. Across this compositional range the relative stability of ordered structures and random arrangements of A cation sublattice ions and vacancies is established. O and Ti Frenkel pair formation is then predicted. This shows that Ti defects are more favourable for all La-containing compositions, but have a larger defect volume than O defects for low x. Oxygen diffusion at high temperature is determined using Molecular Dynamics simulations. Two types of oxygen transport mechanisms are identified, that each contribute to oxygen diffusion in ordered structures. These mechanism involve transient O and Ti defects respectively, and provide means for O ions to swap positions. Depending on cation ordering, they can be correlated in space, which causes different diffusion patterns depending on composition.

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Energy Conversion: Solid Oxide Fuel Cells: First‐Principles Modeling of Elementary Processes

Kotomin¹,

Merkle²,

Mastrikov³

et al. 2013

Computational Approaches to Energy Materials

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Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations

Cited by 72 publications

References 46 publications

Response of strontium titanate to electron irradiation for the immobilization of strontium

Response of strontium titanate to electron irradiation for the immobilization of strontium

Cation ordering and oxygen transport behaviour in Sr_1−3x/2La_xTiO₃perovskites

Energy Conversion: Solid Oxide Fuel Cells: First‐Principles Modeling of Elementary Processes

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Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations

Cited by 72 publications

References 46 publications

Response of strontium titanate to electron irradiation for the immobilization of strontium

Response of strontium titanate to electron irradiation for the immobilization of strontium

Cation ordering and oxygen transport behaviour in Sr1−3x/2LaxTiO3perovskites

Energy Conversion: Solid Oxide Fuel Cells: First‐Principles Modeling of Elementary Processes

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Cation ordering and oxygen transport behaviour in Sr_1−3x/2La_xTiO₃perovskites