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- M W D Cooper, M J D Rushton, R W Grimes
- Journal of physics. Condensed matter : an…
- 2014

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 atom method is used to describe many-body interactions ensuring good reproduction of a range of thermophysical properties (lattice parameter, bulk modulus, enthalpy and specific heat) between 300 and… (More)

- Michael W. D. Cooper, Samuel T. Murphy, Paul C. M. Fossati, Michael J. D. Rushton, Robin W. Grimes
- Proceedings. Mathematical, physical, and…
- 2014

Using molecular dynamics, the thermophysical properties of the (U x ,Th1-x )O2 system have been investigated between 300 and 3600 K. The thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure is explained in terms of defect formation and diffusivity on the oxygen sublattice. Vegard's… (More)

- R R C Clement, D Bazin, +19 authors M S Wallace
- Physical review letters
- 2004

A new experimental approach was developed that can reduce the uncertainties in astrophysical rapid proton capture (rp) process calculations due to nuclear data. This approach utilizes neutron removal from a radioactive ion beam to populate the nuclear states of interest. Excited states were deduced by the gamma-decay spectra measured in a semiconductor… (More)

- C O T Galvin, M W D Cooper, P C M Fossati, C R Stanek, R W Grimes, D A Andersson
- Journal of physics. Condensed matter : an…
- 2016

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in [Formula: see text]. Calculations were carried out for the {1 0 0}, {1 1 0} and {1 1 1} [Formula: see text] edge dislocations, the screw [Formula: see text] dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity… (More)

- Emerson Vathonne, David A Andersson, +4 authors Marjorie Bertolus
- Inorganic chemistry
- 2017

We present a study of the diffusion of krypton in UO2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial or vacancy assisted migration are calculated in the DFT+U framework using the nudged elastic band method. The attempt frequencies are obtained… (More)

- P W Eslinger, S R Biegalski, +11 authors V T Woods
- Journal of environmental radioactivity
- 2014

Systems designed to monitor airborne radionuclides released from underground nuclear explosions detected radioactive fallout across the northern hemisphere resulting from the Fukushima Dai-ichi Nuclear Power Plant accident in March 2011. Sampling data from multiple International Modeling System locations are combined with atmospheric transport modeling to… (More)

- C. O. T. Galvin, M. W. D. Cooper, M. J. D. Rushton, R. W. Grimes
- Scientific reports
- 2016

Using Molecular Dynamics, this paper investigates the thermophysical properties and oxygen transport of (Thx,Pu1-x)O2 (0 ≤ x ≤ 1) between 300-3500 K. In particular, the superionic transition is investigated and viewed via the thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure.… (More)

- M W Cooper
- Geriatrics
- 1983

- M W D Cooper, S Kelly, M Bertolus
- Physical chemistry chemical physics : PCCP
- 2016

The migration barriers for the vacancy-assisted migration of fission products in 3C-SiC are reported and analysed in the context of the five frequency model, which enables one to calculate an effective diffusion coefficient from elementary mechanisms. Calculations were carried out using the nudged elastic band method (NEB) with interatomic forces determined… (More)

- M W D Cooper, N Kuganathan, +4 authors D A Andersson
- Journal of physics. Condensed matter : an…
- 2016

The development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number… (More)