129 citations · 421 across the 14 of their papers we have counts for
14 papers
Transition metal solute interactions with point defects in austenitic iron from first principles
D. J. Hepburn, E. MacLeod, G. J. Ackland
We present a comprehensive set of first principles electronic structure calculations to study transition metal solutes and their interactions with point defects in austenite. Clear…
Mechanism for Radiation Damage Resistance in Yttrium Oxide Dispersion Strengthened Steels
J. Brodrick, D. J. Hepburn, G. J. Ackland
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation re…
First principles study of helium, carbon and nitrogen in austenite, dilute austenitic iron alloys and nickel
D. J. Hepburn, D. Ferguson, S. Gardner +1
An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenit…
The MOLDY short-range molecular dynamics package
GJ Ackland, K D'Mellow, SL Daraszewicz +3
We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically…
Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
T. P. C. Klaver, D. J. Hepburn, G. J. Ackland
We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with d…
First Principles Calculations of Defects in Unstable Crystals: Austenitic Iron
G. J. Ackland, T. P. C. Klaver, D. J. Hepburn
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment.…