249 citations · 326 across the 9 of their papers we have counts for
4 papers · 1 filter
Radiation damage effects in amorphous zirconolite
Aaron Diver, Oliver Dicks, Alin Elena +2
We report the results of a large-scale modelling study of radiation damage effects in the nuclear waste form zirconolite. We particularly focus on the effects of radiation damage i…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble
Ivan Scivetti, Kakali Sen, Alin M. Elena +1
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemente…
Evolution of amorphous structure under irradiation: zircon case study
A. Diver, O. Dicks, A. M. Elena +2
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state,…