From the 1 of 6 linked papers with an AI index.
6 papers
Formation of -ordered $γ'$- 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
The paper models the thermodynamics and phase stability of Cu‑Ni‑Al alloys, focusing on how L1₂‑ordered γ′‑Ni₃Al precipitates form and affect precipitation strengthening, using fir…
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…
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…
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…
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…