Search Results - "Beridze, George"

Defect formation energies in A 2 B 2 O 7 pyrochlores by Li, Yan, Kowalski, Piotr M., Beridze, George, Birnie, April R., Finkeldei, Sarah, Bosbach, Dirk

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Defect formation energies in A2B2O7 pyrochlores by Li, Yan, Kowalski, Piotr M., Beridze, George, Birnie, April R., Finkeldei, Sarah, Bosbach, Dirk

“…[Display omitted] We performed ab initio calculations of the cation antisite and anion Frenkel pair defect formation energies for a series of pyrochlores. The…”
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Benchmarking the DFT+U Method for Thermochemical Calculations of Uranium Molecular Compounds and Solids by Beridze, George, Kowalski, Piotr M

“…Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great…”
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Heat capacities of lanthanide and actinide monazite-type ceramics by Kowalski, Piotr M., Beridze, George, Vinograd, Victor L., Bosbach, Dirk

“…•We computed the heat capacities of monazite-type ceramics.•For lanthanide monazites the ab initio calculations well reproduce the measurements.•The available…”
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Heat capacities of xenotime-type ceramics: An accurate ab initio prediction by Ji, Yaqi, Beridze, George, Bosbach, Dirk, Kowalski, Piotr M.

“…Because of ability to incorporate actinides into their structure, the lanthanide phosphate ceramics (LnPO4) are considered as potential matrices for the…”
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Dehydration of the Uranyl Peroxide Studtite, [UO2(η2‑O2)(H2O)2]·2H2O, Affords a Drastic Change in the Electronic Structure: A Combined X‑ray Spectroscopic and Theoretical Analysis by Vitova, Tonya, Pidchenko, Ivan, Biswas, Saptarshi, Beridze, George, Dunne, Peter W, Schild, Dieter, Wang, Zheming, Kowalski, Piotr M, Baker, Robert J

“…The minerals studtite, [UO2(η2-O2)­(H2O)2]·2H2O, and metastudtite, [UO2(η2-O2)­(H2O)2], are uranyl peroxide minerals that are major oxidative alteration phases…”
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Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite-type ceramics by Blanca Romero, Ariadna, Kowalski, Piotr M., Beridze, George, Schlenz, Hartmut, Bosbach, Dirk

“…We performed a density functional theory (DFT) study of the monazite‐type ceramics using DFT+U method, where the Hubbard U parameters are derived ab initio,…”
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Simulation of ceramic materials relevant for nuclear waste management: Case of La1−xEuxPO4 solid solution by Kowalski, Piotr M., Ji, Yaqi, Li, Yan, Arinicheva, Yulia, Beridze, George, Neumeier, Stefan, Bukaemskiy, Andrey, Bosbach, Dirk

“…Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by…”
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Unexpected Crystallographic Phase Transformation in Nonstoichiometric SrUO4–x : Reversible Oxygen Defect Ordering and Symmetry Lowering with Increasing Temperature by Murphy, Gabriel L, Wang, Chun-Hai, Beridze, George, Zhang, Zhaoming, Kimpton, Justin A, Avdeev, Maxim, Kowalski, Piotr M, Kennedy, Brendan J

“…In situ synchrotron powder X-ray diffraction measurements have demonstrated that SrUO4 undergoes a reversible phase transformation under reducing conditions at…”
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DFT + U as a reliable method for efficient ab initio calculations of nuclear materials by Beridze, George, Birnie, April, Koniski, Sarah, Ji, Yaqi, Kowalski, Piotr M.

“…Density functional theory (DFT)-based ab initio methods become standard research tools in various research fields, including nuclear materials science…”
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Nonstoichiometry in Strontium Uranium Oxide: Understanding the Rhombohedral–Orthorhombic Transition in SrUO4 by Murphy, Gabriel L, Kennedy, Brendan J, Kimpton, Justin A, Gu, Qinfen, Johannessen, Bernt, Beridze, George, Kowalski, Piotr M, Bosbach, Dirk, Avdeev, Maxim, Zhang, Zhaoming

“…In situ neutron and synchrotron X-ray diffraction studies demonstrate that SrUO4 acts as an oxygen transfer agent, forming oxygen vacancies under both…”
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Controlling Oxygen Defect Formation and Its Effect on Reversible Symmetry Lowering and Disorder-to-Order Phase Transformations in Nonstoichiometric Ternary Uranium Oxides by Murphy, Gabriel L, Wang, Chun-Hai, Zhang, Zhaoming, Kowalski, Piotr M, Beridze, George, Avdeev, Maxim, Muransky, Ondrej, Brand, Helen E.A, Gu, Qin-Fen, Kennedy, Brendan J

“…In situ synchrotron powder X-ray diffraction measurements have demonstrated that the isostructural AUO4–x (A = alkaline earth metal cation) oxides CaUO4–x and…”
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Unexpected Crystallographic Phase Transformation in Nonstoichiometric SrUO 4- x : Reversible Oxygen Defect Ordering and Symmetry Lowering with Increasing Temperature by Murphy, Gabriel L, Wang, Chun-Hai, Beridze, George, Zhang, Zhaoming, Kimpton, Justin A, Avdeev, Maxim, Kowalski, Piotr M, Kennedy, Brendan J

“…In situ synchrotron powder X-ray diffraction measurements have demonstrated that SrUO undergoes a reversible phase transformation under reducing conditions at…”
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Simulation of ceramic materials relevant for nuclear waste management: Case of La1−Eu PO4 solid solution by Kowalski, Piotr M., Ji, Yaqi, Li, Yan, Arinicheva, Yulia, Beridze, George, Neumeier, Stefan, Bukaemskiy, Andrey, Bosbach, Dirk

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Dehydration of the Uranyl Peroxide Studtite, [UO 2 (η 2 -O 2 )(H 2 O) 2 ]·2H 2 O, Affords a Drastic Change in the Electronic Structure: A Combined X-ray Spectroscopic and Theoretical Analysis by Vitova, Tonya, Pidchenko, Ivan, Biswas, Saptarshi, Beridze, George, Dunne, Peter W, Schild, Dieter, Wang, Zheming, Kowalski, Piotr M, Baker, Robert J

“…The minerals studtite, [UO (η -O )(H O) ]·2H O, and metastudtite, [UO (η -O )(H O) ], are uranyl peroxide minerals that are major oxidative alteration phases…”
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Nonstoichiometry in Strontium Uranium Oxide: Understanding the Rhombohedral–Orthorhombic Transition in SrUO 4 by Murphy, Gabriel L., Kennedy, Brendan J., Kimpton, Justin A., Gu, Qinfen, Johannessen, Bernt, Beridze, George, Kowalski, Piotr M., Bosbach, Dirk, Avdeev, Maxim, Zhang, Zhaoming

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Ion-transport phenomena and anomalous transformations in strontium uranium oxides by Murphy, Gabriel Lynch, Zhang, Zhaoming, Avdeev, Maxim, Wang, Chun-Hai, Beridze, George, Kowalski, Piotr, Gu, Qinfen, Kimpton, Justin, Johannessen, Bernt, Kennedy, Brendan

“…Abstract only…”
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