352 results found
Bell BDC, Murphy ST, Grimes RW, et al., 2017, The effect of Nb on the corrosion and hydrogen pick-up of Zr alloys, ACTA MATERIALIA, Vol: 132, Pages: 425-431, ISSN: 1359-6454
Fossati PCM, Grimes RW, 2017, Cation ordering and oxygen transport behaviour in Sr1-3x/2LaxTiO3 perovskites, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 5, Pages: 5321-5331, ISSN: 2050-7488
Hodgson APJ, Jarvis KE, Grimes RW, et al., 2017, Advances in the development of a dissolution method for the attribution of iridium source materials, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, Vol: 311, Pages: 1193-1199, ISSN: 0236-5731
Jackson ML, Burr PA, Grimes RW, 2017, Defect processes in Be12X (X = Ti, Mo, V, W), NUCLEAR FUSION, Vol: 57, ISSN: 0029-5515
Kuganathan N, Ghosh PS, Arya AK, et al., 2017, Energetics of halogen impurities in thorium dioxide, Journal of Nuclear Materials, Vol: 495, Pages: 192-201, ISSN: 0022-3115
© 2017 Elsevier B.V. Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halogen atom at a pre-existing lattice site is the incorporation energy. Seven sites are considered: octahedral interstitial, O vacancy, Th vacancy, Th-O di-vacancy cluster (DV) and the three O-Th-O tri-vacancy cluster (NTV) configurations. For point defects and vacancy clusters, neutral and all possible defect charge states up to full formal charge are considered. The most favourable incorporation site for Cl is the singly charged positive oxygen vacancy while for Br and I it is the NTV1 cluster. By considering the energy to form the defect sites, solution energies are generated. These show that in both ThO 2-x and ThO 2 the most favourable solution equilibrium site for halides is the single positively charged oxygen vacancy (although in ThO 2 , I demonstrates the same solubility in the NTV1 and DV clusters). Solution energies are much lower in ThO 2-x than in ThO 2 indicating that stoichiometry is a significant factor in determining solubility. In ThO 2 , all three halogens are highly insoluble and in ThO 2-x Br and I remain insoluble. Although ½Cl 2 is soluble in ThO 2-x alternative phases such as ZrCl 4 exist which are of lower energy.
Pavlov T, Vlahovic L, Staicu D, et al., 2017, A new numerical method and modified apparatus for the simultaneous evaluation of thermo-physical properties above 1500 K: A case study on isostatically pressed graphite, THERMOCHIMICA ACTA, Vol: 652, Pages: 39-52, ISSN: 0040-6031
Pavlov TR, Wenman MR, Vlahovic L, et al., 2017, Measurement and interpretation of the thermo-physical properties of UO<inf>2</inf> at high temperatures: The viral effect of oxygen defects, Acta Materialia, Vol: 139, Pages: 138-154, ISSN: 1359-6454
© 2017 Acta Materialia Inc. Values are reported of specific heat, thermal conductivity and thermal diffusivity of UO 2 from 1500 K to 2900 K based on laser flash measurements. Experiment is complemented by the development of solid state physics models that aid in the interpretation of the results. Specific heat is shown to exhibit a smooth maximum at 2715 K ± 100 K, consistent with a competition between two processes - oxygen defect interactions (net attraction) and saturation of oxygen interstitial sites. The specific heat model and measurements show, for the first time that a gradual pre-melting transition is consistent with high temperature literature values – enthalpy increment measurements and independently measured high temperature oxygen defect concentrations. Thermal conductivity exhibits a minimum consistent with: 1) an increase in electronic thermal conductivity via polaron production and mobilization and 2) degradation in lattice thermal conductivity due to phonon - phonon scattering and phonon - defect scattering. It is predicted that the high concentration of oxygen defects should contribute significantly to electrical conductivity and thermal expansion at high temperatures.
Pilania G, Whittle KR, Jiang C, et al., 2017, Using Machine Learning To Identify Factors That Govern Amorphization of Irradiated Pyrochlores, CHEMISTRY OF MATERIALS, Vol: 29, Pages: 2574-2583, ISSN: 0897-4756
Valu SO, Benes O, Manara D, et al., 2017, The high-temperature heat capacity of the (Th,U)O-2 and (U,Pu)O-2 solid solutions, JOURNAL OF NUCLEAR MATERIALS, Vol: 484, Pages: 1-6, ISSN: 0022-3115
Bell BDC, Murphy ST, Burr PA, et al., 2016, The influence of alloying elements on the corrosion of Zr alloys, CORROSION SCIENCE, Vol: 105, Pages: 36-43, ISSN: 0010-938X
Burr PA, Middleburgh SC, Grimes RW, 2016, Solubility and partitioning of impurities in Be alloys, JOURNAL OF ALLOYS AND COMPOUNDS, Vol: 688, Pages: 382-385, ISSN: 0925-8388
Chernatynskiy A, Auguste A, Steele B, et al., 2016, Elastic and thermal properties of hexagonal perovskites, COMPUTATIONAL MATERIALS SCIENCE, Vol: 122, Pages: 139-145, ISSN: 0927-0256
Cooper MWD, Kuganathan N, Burr PA, et al., 2016, Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 28, ISSN: 0953-8984
Galvin COT, Cooper MWD, Rushton MJD, et al., 2016, Thermophysical properties and oxygen transport in (Th-x, Pu1-x)O-2, SCIENTIFIC REPORTS, Vol: 6, ISSN: 2045-2322
Ghosh PS, Arya A, Dey GK, et al., 2016, A computational study on the superionic behaviour of ThO2, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 18, Pages: 31494-31504, ISSN: 1463-9076
Ghosh PS, Kuganathan N, Galvin COT, et al., 2016, Melting behavior of (Th,U)O-2 and (Th,Pu)O-2 mixed oxides, JOURNAL OF NUCLEAR MATERIALS, Vol: 479, Pages: 112-122, ISSN: 0022-3115
Hodgson APJ, Jarvis KE, Grimes RW, et al., 2016, Development of an iridium dissolution method for the evaluation of potential radiological device materials, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, Vol: 307, Pages: 2181-2186, ISSN: 0236-5731
Jackson ML, Burr PA, Grimes RW, 2016, Resolving the structure of TiBe12, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 72, Pages: 277-280, ISSN: 2052-5206
Jackson ML, Fossati PCM, Grimes RW, 2016, Simulations of threshold displacement in beryllium, JOURNAL OF APPLIED PHYSICS, Vol: 120, ISSN: 0021-8979
Liu X-Y, Cooper MWD, McClellan KJ, et al., 2016, Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects, PHYSICAL REVIEW APPLIED, Vol: 6, ISSN: 2331-7019
Pavlov T, Vlahovic L, Staicu D, et al., 2016, Experimental evaluation of the high temperature thermophysical properties of UO<inf>2</inf>, Pages: 1227-1235
High temperature properties of UO 2 are reported, in particular thermal conductivity, specific heat capacity, thermal diffusivity and melting point. All are measured with a single laser flash apparatus coupled with a numerical inverse method. The thermal conductivity, spectral emissivity, specific heat capacity, thermal diffusivity and melting point are in very good agreement with established literature values indicating the validity of the methodology and its potential for measuring these properties up to melting. The melting point was identified to be 3118 K ± 28 K. The thermal conductivity exhibits a minimum between 1800 K and 2100 K due to the competition between phonon scattering and an increase in the concentration of free charge carriers. The substantial increase in specific heat can be predominantly attributed to the formation of oxygen Frenkel pairs.
Bertolus M, Freyss M, Dorado B, et al., 2015, Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation, JOURNAL OF NUCLEAR MATERIALS, Vol: 462, Pages: 475-495, ISSN: 0022-3115
Burr PA, Middleburgh SC, Grimes RW, 2015, Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics, JOURNAL OF ALLOYS AND COMPOUNDS, Vol: 639, Pages: 111-122, ISSN: 0925-8388
Burr PA, Wenman MR, Gault B, et al., 2015, From solid solution to cluster formation of Fe and Cr in alpha-Zr, JOURNAL OF NUCLEAR MATERIALS, Vol: 467, Pages: 320-331, ISSN: 0022-3115
Cooper MWD, Grimes RW, Fitzpatrick ME, et al., 2015, Modeling oxygen self-diffusion in UO2 under pressure, SOLID STATE IONICS, Vol: 282, Pages: 26-30, ISSN: 0167-2738
Cooper MWD, Middleburgh SC, Grimes RW, 2015, Modelling the thermal conductivity of (UxTh1-x)O-2 and (UxPu1-x)O-2, JOURNAL OF NUCLEAR MATERIALS, Vol: 466, Pages: 29-35, ISSN: 0022-3115
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