4 citations · 8 across the 6 of their papers we have counts for
6 papers
Formation of -ordered - precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
Christopher D. Woodgate, Hubert J. Naguszewski, Samuel L. Deacon +4
Precipitation-strengthened Cu-Ni-Al alloys are of interest for technological applications because coherent, -ordered - precipitates can…
Learned Committors as Reaction Coordinates for Nucleation Rates
Hubert J. Naguszewski, David Quigley
A central challenge in the analysis of first-order phase transitions is the identification of optimal reaction coordinates. In principle, the committor is the ideal choice; however…
Revisiting the Phase Diagram of Hard Sphere Dumbbells with Nested Sampling: Known Phases and New Packing Variants
Omar-Farouk Adesida, David Quigley, Livia B. Partay
We explore the use of the nested sampling technique to sample the configuration space of non-spherical hard particles. We employ the technique on the hard dumbbell system consistin…
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…
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…