116 citations · 307 across the 4 of their papers we have counts for
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The conundrum of relaxation volumes in first-principles calculations of charge defects
Anuj Goyal, Kiran Mathew, Richard G. Hennig +6
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, see…
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…
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…