23 citations · 28 across the 4 of their papers we have counts for
4 papers
Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium
Vincent G. Fletcher, Albert P. Bartók, Livia B. Pártay
We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a…
Adsorbate phase transitions on nanoclusters from nested sampling
Thanawitch Chatbipho, Ray Yang, Robert B. Wexler +1
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ while systematically varying adsorbate-surface wel…
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…
Structure, short-range order, and phase stability of the AlCrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis
Christopher D. Woodgate, George A. Marchant, Livia B. Pártay +1
We study the phase behaviour of the AlCrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as…