Search Results - "Allan, N. L"

Comparison of the incremental and hierarchical methods for crystalline neon by Nolan, S J, Bygrave, P J, Allan, N L, Manby, F R

“…We present a critical comparison of the incremental and hierarchical methods for the evaluation of the static cohesive energy of crystalline neon. Both of…”
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The 'zero charge' partitioning behaviour of noble gases during mantle melting by Brooker, R. A, Du, Z, Blundy, J. D, Kelley, S. P, Allan, N. L, Wood, B. J, Chamorro, E. M, Wartho, J.-A, Purton, J. A

“…Noble-gas geochemistry is an important tool for understanding planetary processes from accretion to mantle dynamics and atmospheric formation. Central to much…”
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Post-transplantation primary central nervous system lymphoma in a patient with systemic lupus erythematosus and prolonged use of immunosuppressant by Tse, Teresa P K, Chan, Allan N L, Chan, Tony K T, Po, Y C

“…Post-transplantation primary central nervous system lymphoma is an uncommon and fatal post-transplant lymphoproliferative disorder. Such lymphomas have been…”
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Calcite–magnesite solid solutions: using genetic algorithms to understand non-ideality by Allan, N. L., Thomas, L., Hart, J. N., Freeman, C. L., Mohn, C. E.

“…We show how a genetic algorithm (GA) generates efficiently the energy landscape of the equimolar calcite–magnesite (CaCO 3 —MgCO 3 ) solid solution. Starting…”
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Phosphorus carbide thin films: experiment and theory by CLAEYSSENS, F, FUGE, G. M, ALLAN, N. L, MAY, P. W, PEARCE, S. R. J, ASHFOLD, M. N. R

“…The recent finding that radio frequency plasma activation of CH4/PH3 gas mixtures [7] could lead to films with P:C ratios…”
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Surface diffusion and surface growth in nanofilms of mixed rocksalt oxides by Harris, D J, Farrow, T S, Harding, J H, Lavrentiev, M Yu, Allan, N L, Smith, W, Purton, J A

“…We have modelled the surface diffusion and growth of BaO and SrO both in the homoepitaxial and heteroepitaxial (BaO on SrO and SrO on BaO) cases. The diffusion…”
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Multiple cascade radiation damage simulations of pyrochlore by Archer, A., Foxhall, H. R., Allan, N. L., Shearer, J. R. W., Gunn, D. S. D., Harding, J. H., Todorov, I. T., Travis, K. P., Purton, J. A.

“…We report molecular dynamics simulations of multiple radiation damage cascades in the pyrochlores Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 and the solid solution Gd 2…”
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Sputtering of grains in C-type shocks by May, P. W., Pineau des Forêts, G., Flower, D. R., Field, D., Allan, N. L., Purton, J. A.

“…Abstract Sputtering yields are reported for the release of Mg, Fe, Si and O under impact of He, C, O, Si and Fe on grain material composed of Mg- and…”
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Energy transfer, structural and luminescent properties of the color tunable phosphor Y2WO6:Sm3 by Espinoza, D., Allan, N.L., Castillo, R., Conejeros, S., Brito, I., Martin, I.R., Alemany, P., Llanos, J.

“…Inorganic phosphors based on monoclinic Y2WO6 doped with Sm3+ ions were prepared via conventional solid-state reactions at high temperature. A total of six…”
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Ab Initio Calculation of Phase Diagrams of Oxides by Lavrentiev, M. Yu, Allan, N. L, Barrera, G. D, Purton, J. A

“…We show how Monte Carlo simulations with the explicit interchange of cations, the semigrand-canonical ensemble and configurational bias techniques, can be used…”
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Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry by Binnie, S. J., Nolan, S. J., Drummond, N. D., Alfè, D., Allan, N. L., Manby, F. R., Gillan, M. J.

“…We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum…”
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Shell: a code for lattice dynamics and structure optimisation of ionic crystals by Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C.

“…This paper describes Shell, a program which uses lattice statics and quasiharmonic lattice dynamics to calculate analytically the free energy of a crystal, and…”
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Atomistic simulations of surface diffusion and segregation in ceramics by Lavrentiev, M.Yu, Allan, N.L., Harding, J.H., Harris, D.J., Purton, J.A.

“…We demonstrate two approaches to studying processes of diffusion and segregation on the surface of oxides and ceramics. When simulating surface diffusion the…”
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Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systems by Allan, N.L., Barrera, G.D., Lavrentiev, M.Yu, Freeman, C.L., Todorov, I.T., Purton, J.A.

“…We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic…”
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Trace element incorporation into pyrope-grossular solid solutions: an atomistic simulation study by Westrenen, W. van, Allan, N. L., Blundy, J. D., Lavrentiev, M. Yu, Lucas, B. R., Purton, J. A.

“…We have performed atomistic computer simulations on trace element incorporation into the divalent dodecahedral X-sites of pyrope (Py — Mg3Al2Si3O12) –…”
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Simulations of polycrystalline CVD diamond film growth using a simplified Monte Carlo model by May, P.W., Allan, N.L., Ashfold, M.N.R., Richley, J.C., Mankelevich, Yu.A.

“…A simple 1-dimensional Monte Carlo (MC) model has been developed to simulate the chemical vapour deposition (CVD) of a diamond (100) surface. The model…”
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Vibrational energies and thermal expansion of layered compounds: MgCl2 by SORIANO, M. R, BARRERA, G. D, ALLAN, N. L

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Lithium oxide and superionic behaviour—A study using potentials from periodic ab initio calculations by Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C.

“…A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as…”
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Evaluation of thermodynamic properties of solids by quasiharmonic lattice dynamics by ALLAN, N. L, BARRERA, G. D, BARRON, T. H. K, TAYLOR, M. B

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Calculation of properties of crystalline lithium hydride using correlated wave function theory by Nolan, S. J., Gillan, M. J., Alfè, D., Allan, N. L., Manby, F. R.

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