89 citations · 265 across the 15 of their papers we have counts for
12 papers · 1 filter
A Hybrid Quantum Mechanics Machine Learning Forcefield (QM/ML) Framework for Accurate Solute-Dislocation Interaction Simulations
Junting Zhang, Colleen Reynolds, Ryan S. Stroud +4
Solute-dislocation interactions play a central role in controlling microstructural evolution and mechanical behaviour of structural materials, yet conventional atomistic modelling…
Defects and Impurity Properties of VN precipitates in ARAFM Steels: Modelling using a Universal Machine Learning Potential and Experimental Validation
R. S. Stroud, C. Reynolds, T. Melichar +7
VN precipitates used to strengthen ARAFM steels for fusion applications dissolve under high Fe ion irradiation (100 dpa at 10^-3 dpa s^-1, 600 C). This study examined point defects…
Testing Outlier Detection Algorithms for Identifying Early-Stage Solute Clusters in Atom Probe Tomography
R S. Stroud, A. Al-Saffar, M. Carter +3
Atom probe tomography is commonly used to study solute clustering and precipitation in materials. However, standard techniques, such as the density based spatial clustering applica…
Adapting U-Net for linear elastic stress estimation in polycrystal Zr microstructures
J. D. Langcaster, D. S. Balint, M. R. Wenman
A variant of the U-Net convolutional neural network architecture is proposed to estimate linear elastic compatibility stresses in a-Zr (hcp) polycrystalline grain structures. Train…
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…
Nanoscale characterisation of hydrides and secondary phase particles in Zircaloy-4
Wenjun Lu, Paraskevas Kontis, Siyang Wang +4
The interaction of hydrogen and metals continues to be industrially relevant and is a critical part of creating and supporting a safety case for nuclear reactor operation. In the p…
Characterisation of microstructural creep, strain rate and temperature sensitivity and computational crystal plasticity in Zircaloy-4
Yang Liu, Weifeng Wan, Said El Chamaa +3
Crystal-level strain rate sensitivity and temperature sensitivity are investigated in Zircaloy-4 using combined of bending creep test, digital image correlation, electron backscatt…
The effect of pressure on hydrogen solubility in Zircaloy-4
H. E. Weekes, D. Dye, J. E. Proctor +4
The effect of pressure on the room temperature solubility of hydrogen in Zircaloy-4 was examined using synchrotron X-ray diffraction on small ground flake samples in a diamond anvi…
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…
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…