41 citations · 42 across the 3 of their papers we have counts for
4 papers
Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation
Tom L. Underwood, Susanna Vigorito, Marco Molinari +4
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material…
dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations
T. L. Underwood, J. A. Purton, J. R. H. Manning +5
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generati…
DL_MONTE: A multipurpose code for Monte Carlo simulation
Andrey V. Brukhno, James Grant, Tom L. Underwood +4
DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is appli…
Direct evidence for electron hole depletion in La0.5Sr0.5FeO3-d upon B-site cation doping
Artur Braun, Defne Bayraktar, Ashley S. Harvey +5
Partial substitution of Fe by Ta in the hole-doped La0.5Sr0.5FeO3 decreases the electric conductivity by up to three orders of magnitude. This decrease is in immediate correlation…