36 citations · 66 across the 7 of their papers we have counts for
6 papers · 1 filter
Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
Sarath Menon, Marvin Poul, Tilmann Hickel +2
Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the sa…
From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron
Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll +10
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning P…
Non-classical nucleation of zinc oxide from a physically-motivated machine-learning approach
Gaétan Laurens, Jacek Goniakowski, Julien Lam
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fi…
Automated free energy calculation from atomistic simulations
Sarath Menon, Yury Lysogorskiy, Jutta Rogal +1
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational too…
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation
Sarath Menon, Grisell Díaz Leines, Ralf Drautz +1
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the forma…