A first-principles investigation of point defect structure and energetics in ThO2 Article Swipe
Maniesha Singh
,
Tomohisa Kumagai
,
Anter El‐Azab
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1063/5.0087369
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1063/5.0087369
The structure and energetics of charged point defects in thorium dioxide (ThO2) have been investigated using the density functional theory (DFT) and phonon simulations. DFT simulations were performed under both zero-pressure and constant volume conditions. Termed as the free volume change of the point defects, the change in volume of the supercell has been computed in the zero-pressure case. Supercell expansion was observed with the increase of the (nominal) charge state of anion (O) interstitials and cation (Th) vacancies from neutral to its maximum. On the contrary, contraction of the supercell has been observed with anion vacancies and cation interstitials as the defect charge increases. The supercell volume change with respect to the charge state has been correlated with the resulting defect energetics. It has been observed that, as the defect charge increased, the internal energy and entropy of defect formation of the cation vacancies and anion interstitials were found to increase, while that of the cation interstitials and anion vacancies decreased. The temperature dependence of internal energy and entropy has also been examined. It was found that, as the temperature increases, the internal energies of the formation of cation vacancies and anion interstitials decrease, while those of the cation interstitials and anion vacancies increase. An opposite observation is seen for the entropies of formation defects when above room temperatures.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0087369
- OA Status
- green
- Cited By
- 6
- References
- 42
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4302293075Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1063/5.0087369Digital Object Identifier
- Title
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A first-principles investigation of point defect structure and energetics in ThO2Work title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
- Publication date
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2022-10-06Full publication date if available
- Authors
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Maniesha Singh, Tomohisa Kumagai, Anter El‐AzabList of authors in order
- Landing page
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https://doi.org/10.1063/5.0087369Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://www.osti.gov/biblio/1891152Direct OA link when available
- Concepts
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Supercell, Ion, Crystallographic defect, Energetics, Chemistry, Enthalpy, Internal energy, Density functional theory, Materials science, Thermodynamics, Crystallography, Computational chemistry, Physics, Geology, Organic chemistry, Thunderstorm, OceanographyTop concepts (fields/topics) attached by OpenAlex
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6Total citation count in OpenAlex
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2025: 1, 2024: 4, 2023: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| referenced_works | https://openalex.org/W2904578376, https://openalex.org/W2067842182, https://openalex.org/W2036240733, https://openalex.org/W1979569493, https://openalex.org/W2042725466, https://openalex.org/W2075139612, https://openalex.org/W2011936774, https://openalex.org/W2055879591, https://openalex.org/W2014970025, https://openalex.org/W2092252417, https://openalex.org/W4205696840, https://openalex.org/W2793823096, https://openalex.org/W2888851370, https://openalex.org/W2007926835, https://openalex.org/W2028056984, https://openalex.org/W2077630587, https://openalex.org/W2092458129, https://openalex.org/W1968426044, https://openalex.org/W2083222334, https://openalex.org/W2007395042, https://openalex.org/W1981368803, https://openalex.org/W1970127494, https://openalex.org/W1979544533, https://openalex.org/W2036113194, https://openalex.org/W1988762313, https://openalex.org/W2081804797, https://openalex.org/W2168611086, https://openalex.org/W2076985090, https://openalex.org/W832976576, https://openalex.org/W2047685139, https://openalex.org/W2125360257, https://openalex.org/W2017868915, https://openalex.org/W2071572604, https://openalex.org/W1969334047, https://openalex.org/W2243384047, https://openalex.org/W2991888998, https://openalex.org/W2019168245, https://openalex.org/W1676180839, https://openalex.org/W4281250996, https://openalex.org/W2532804315, https://openalex.org/W2093608485, https://openalex.org/W2083778770 |
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| sustainable_development_goals[0].display_name | Affordable and clean energy |
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