116 citations · 307 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 40 cited
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…
cond-mat.mtrl-sci2013★ 62 cited
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…
cond-mat.mtrl-sci2013★ 116 cited
Anisotropic charge screening and supercell size convergence of defect formation energies
Samuel T. Murphy, Nicholas D. M. Hine
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from t…