Search Results - "Grimes, W. R."

The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder by Lumley, S.C., Grimes, R.W., Murphy, S.T., Burr, P.A., Chroneos, A., Chard-Tuckey, P.R., Wenman, M.R.

“…The precipitation of zirconium hydrides from Zr solid solution was investigated using first-principles lattice dynamics simulations. These included the…”
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Radiation Tolerance of Complex Oxides by SICKAFUS, K. E, MINERVINI, L, GRIMES, R. W, VALDEZ, J. A, ISHIMARU, M, LI, F, MCCLELLAN, K. J, HARTMANN, T

“…The radiation performance of a variety of complex oxides is predicted on the basis of a material's propensity to accommodate lattice point defects. The…”
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Defects and transport processes in beryllium by Middleburgh, S.C., Grimes, R.W.

“…Intrinsic and substitutional defect formation and migration energies for beryllium metal have been predicted via atomic scale computer simulation and are…”
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The stability of alloying additions in Zirconium by Lumley, S.C., Murphy, S.T., Burr, P.A., Grimes, R.W., Chard-Tuckey, P.R., Wenman, M.R.

“…The interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based…”
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Molecular dynamics study of Xe bubble re-solution in UO2 by GOVERS, K, BISHOP, C. L, PARFITT, D. C, LEMEHOV, S. E, VERWERFT, M, GRIMES, R. W

“…In-pile diffusion of fission gas is generally modeled through an effective diffusion coefficient that must take into account various phenomena occurring at the…”
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Hydrogen solubility in zirconium intermetallic second phase particles by Burr, P.A., Murphy, S.T., Lumley, S.C., Wenman, M.R., Grimes, R.W.

“…The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density…”
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Solution of trivalent cations into uranium dioxide by Middleburgh, S.C., Parfitt, D.C., Grimes, R.W., Dorado, B., Bertolus, M., Blair, P.R., Hallstadius, L., Backman, K.

“…► Change in solubility limit of sesquioxides in uranium dioxide with excess oxygen. ► Larger trivalent cations found to be soluble regardless of stoichiometry…”
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Swelling due to fission products and additives dissolved within the uranium dioxide lattice by Middleburgh, S.C., Grimes, R.W., Desai, K.H., Blair, P.R., Hallstadius, L., Backman, K., Van Uffelen, P.

“…Simulations using empirical inter-atomic potentials have been used to predict the change in volume of the uranium dioxide lattice due to the accommodation of…”
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Partition of soluble fission products between the grey phase, ZrO2 and uranium dioxide by Cooper, M.W.D., Middleburgh, S.C., Grimes, R.W.

“…The energies to remove fission products from UO2 or UO2+x and incorporate them into BaZrO3, SrZrO3 (grey phase constituent phases) and ZrO2 have been…”
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Extrinsic defect structure of RE3Al5O12 garnets by Stanek, C. R., McClellan, K. J., Levy, M. R., Grimes, R. W.

“…RE3Al5O12 garnets (where RE represents rare earth atoms Lu–Gd and Y) are technologically important, particularly for optical applications. However, the…”
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A many-body potential approach to modelling the thermomechanical properties of actinide oxides by Cooper, M W D, Rushton, M J D, Grimes, R W

“…A many-body potential model for the description of actinide oxide systems, which is robust at high temperatures, is reported for the first time. The embedded…”
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Predicted structure, thermo-mechanical properties and Li ion transport in LiAlF4 glass by Stechert, T.R., Rushton, M.J.D., Grimes, R.W., Dillon, A.C.

“…Materials with the LiAlF4 composition are of interest as protective electrode coatings in Li ion battery applications due to their high cationic conductivity…”
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Advances in the development of a dissolution method for the attribution of iridium source materials by Hodgson, A. P. J., Jarvis, K. E., Grimes, R. W., Marsden, O. J.

“…To assist in nuclear forensic investigations, new techniques are required to evaluate radioactive materials that may be discovered outside of regulatory…”
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Formation of (Cr,Al)UO4 from doped UO2 and its influence on partition of soluble fission products by Cooper, M.W.D., Gregg, D.J., Zhang, Y., Thorogood, G.J., Lumpkin, G.R., Grimes, R.W., Middleburgh, S.C.

“…CrUO4 and (Cr,Al)UO4 have been fabricated by a sol–gel method, studied using diffraction techniques and modelled using empirical pair potentials. Cr2O3 was…”
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Structure and mobility of defects formed from collision cascades in MgO by UBERUAGA, B. P, SMITH, R, CLEAVE, A. R, MONTALENTI, F, HENKELMAN, G, GRIMES, R. W, VOTER, A. F, SICKAFUS, K. E

“…We study radiation-damage events in MgO on experimental time scales by augmenting molecular dynamics cascade simulations with temperature accelerated dynamics,…”
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Optimum pyrochlore compositions for low thermal conductivity by Schelling ||, P. K., Phillpot ¶, S. R., Grimes, R. W.

“…The thermal conductivities of 40 pyrochlores with the composition A 2 B 2 O 7 (A = La, Pr, Nd, Sm, Eu, Gd, Y, Er or Lu; B = Ti, Mo, Sn, Zr or Pb) are predicted…”
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Predicted Mechanism for Enhanced Durability of Zinc Containing Silicate Glasses by Stechert, T.R., Rushton, M.J.D., Grimes, R.W.

“…Experimental studies have reported that zinc oxide improves the durability of glasses used for nuclear waste immobilization. Here, molecular dynamics…”
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Partial ordering of glass networks adjacent to simulated glass–crystal interfaces by Rushton, M.J.D., Grimes, R.W., Owens, S.L.

“…Interfaces between sodium lithium borosilicate glasses and the (100) and (110) surfaces of MgO and CaO crystals were simulated using a melt-quench procedure,…”
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Defect processes in MgAl2O4 spinel by BALL, J. A, MURPHY, S. T, GRIMES, R. W, BACORISEN, D, SMITH, R, UBERUAGA, B. P, SICKAFUS, K. E

“…In perfect normal MgAl2O4 spinel the Mg2+ ions occupy tetrahedral 8a sites and Al3+ ions occupy octahedral 16d sites. In reality some cations are exchanged…”
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Anisotropic thermal properties in orthorhombic perovskites by Steele, B., Burns, A. D., Chernatynskiy, A., Grimes, R. W., Phillpot, S. R.

“…The structure, elastic properties, thermal expansion, and thermal conductivity of the orthorhombic-structured A 3+ B 3+ O 3 perovskites are determined using…”
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