89 citations · 275 across the 8 of their papers we have counts for
9 papers
Defect processes in BeX Beryllides
Matthew L Jackson, Patrick A Burr, Robin W Grimes
The stability of intrinsic point defects in BeX intermetallics (where X = Ti, V, Mo or W) are predicted using density functional theory simulations and discussed with respec…
Using machine learning to identify factors that govern amorphization of irradiated pyrochlores
Ghanshyam Pilania, Karl R. Whittle, Chao Jiang +4
Structure-property relationships is a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, co…
Solubility and partitioning of impurities in Be alloys
Patrick A. Burr, Simon C. Middleburgh, Robin W. Grimes
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale s…
Resolving the structure of TiBe
M. L. Jackson, P. A. Burr, R. W. Grimes
There has been considerable controversy regarding the structure of TiBe, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on densi…
From solid solution to cluster formation of Fe and Cr in -Zr
P. A. Burr, M. R. Wenman, B. Gault +6
To understand the mechanisms by which Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, a combination of experimental (atom probe tomography, x-ray diffracti…
Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics
Patrick A. Burr, Simon C. Middleburgh, Robin W. Grimes
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were invest…
The thermodynamics of hydride precipitation: the importance of entropy, enthalpy and disorder
S. C. Lumley, R. W. Grimes, S. T. Murphy +4
The thermodynamics of H/α-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in ζ, γ and δ hydrides and solid solutions were mode…
Hydrogen solubility in zirconium intermetallic second phase particles
P. A. Burr, S. T. Murphy, S. C. Lumley +2
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 functional theory simulations…
Hydrogen accommodation in Zr second phase particles: Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4
P. A. Burr, S. T. Murphy, S. C. Lumley +2
Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in α, β-Zr and Zr.M intermetallics formed w…