185 citations · 195 across the 4 of their papers we have counts for
4 papers
Sensitivity of solid phase stability to the interparticle potential range: studies of a new Lennard-Jones like model
Olivia S. Moro, Vincent Ballenegger, Tom L. Underwood +1
In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by…
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…
Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium
M. I. Mendelev, T. L. Underwood, G. J. Ackland
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperat…
Lattice-switch Monte Carlo: the fcc-bcc problem
T. L. Underwood, G. J. Ackland
Lattice-switch Monte Carlo is an efficient method for calculating the free energy difference between two solid phases, or a solid and a fluid phase. Here, we provide a brief introd…