38 citations · 207 across the 18 of their papers we have counts for
4 papers · 1 filter
Optimal parallelisation strategies for flat histogram Monte Carlo sampling
Hubert J. Naguszewski, Christopher D. Woodgate, David Quigley
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation sc…
Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study
Adam M. Fisher, Christopher D. Woodgate, Xiaoyu Zhang +3
The mobility of both Fe and Ni atoms in ferromagnetic FeNi alloys () is investigated within the framework of ab initio electronic structure calcula…
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
Hubert J. Naguszewski, Livia B. Pártay, David Quigley +1
We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitati…
Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling
Christopher D. Woodgate, Hubert J. Naguszewski, David Redka +3
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theor…