158 citations · 614 across the 16 of their papers we have counts for
16 papers
The influence of hydrogen on plasticity in pure iron-theory and experiment
Peng Gong, Ivaylo H. Katzarov, Anthony T. Paxton +1
Tensile stress relaxation is combined with transmission electron microscopy to reveal dramatic changes in dislocation structure and sub structure in pure alpha iron as a result of…
The influence of hydrogen core force shielding on dislocation junctions in iron
Haiyang Yu, Ivaylo H. Katzarov, Anthony T. Paxton +2
The influence of hydrogen on dislocation junctions was analysed by incorporating a hydrogen dependent core force into nodal based discrete dislocation dynamics. Hydrogen reduces th…
Local Volume Effects in the Generalized Pseudopotential Theory
Guy C. G. Skinner, John A. Moriarty, Anthony T. Paxton
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can…
Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations
Bingqing Cheng, Anthony T. Paxton, Michele Ceriotti
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicitie…
Quantum rate theory of the trapping of hydrogen and deuterium by a vacancy in iron
Ivaylo H. Katzarov, Anthony T. Paxton
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine t…
An ignition key for atomic-scale engines
Daniel Dundas, Brian Cunningham, Claire Buchanan +3
A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The res…