37 citations · 37 across the 2 of their papers we have counts for
4 papers · 1 filter
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…
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…