3 papers
cond-mat.soft2025
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…
physics.comp-ph2025
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…
cond-mat.mtrl-sci2025
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…