89 citations · 370 across the 12 of their papers we have counts for
13 papers
Hydrogen Trapping and Embrittlement in Metals -- A Review
Y. -S. Chen, C. Huang, P. -Y. Liu +7
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global de…
Transferability of Zr-Zr interatomic potentials
Oliver G. Nicholls, Dillion Frost, Vidur Tuli +3
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviou…
Structural and phase evolution in USi during steam corrosion
Jiatu Liu, Patrick A. Burr, Joshua T. White +7
USi nuclear fuel is corroded in deuterated steam with in situ neutron diffraction. Density functional theory is coupled with rigorous thermodynamic description of the hydri…
Importance of elastic finite-size effects: neutral defects in ionic compounds
P. A. Burr, M. W. D. Cooper
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in…
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…
Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability
Patrick A. Burr, Denis Horlait, William E. Lee
Using a synergistic combination of experimental and computational methods, we shed light on the unusual solubility of (Cr,Ti)3AlC2 MAX phase, showing that it may accommodate Cr onl…
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…