59 citations · 117 across the 8 of their papers we have counts for
Showing 2020Show all
3 papers · 1 filter
cond-mat.mtrl-sci2020★ 1 cited
Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants
Bartosz Barzdajn, Alexander M Garrett, Thomas M Whiting +1
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and…
cond-mat.mtrl-sci2020
A First Principles Study of Zirconium Grain Boundaries
Adam J Plowman, Christopher P Race
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of mis…
cond-mat.mtrl-sci2020★ 18 cited
An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium
Rory Hulse, Christopher P Race
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by n…