211 citations · 1.1k across the 47 of their papers we have counts for
Showing 2020Show all
3 papers · 1 filter
cond-mat.mtrl-sci2020★ 17 cited
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…
cond-mat.mtrl-sci2020★ 21 cited
Identification of a Multi-Dimensional Reaction Coordinate for Crystal Nucleation in
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz +1
Nucleation during solidification in multi-component alloys is a complex process that comprises the competition between different crystalline phases as well as chemical composition…
physics.comp-ph2020★ 115 cited
Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer
Ralf Drautz
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomi…