236 citations · 1.7k across the 35 of their papers we have counts for
6 papers · 1 filter
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in Ni
Grisell Díaz Leines, Angelos Michaelides, Jutta Rogal
Gaining fundamental understanding of crystal nucleation processes in metal alloys is crucial for the development and design of high-performance materials with targeted properties.…
Distributed Simulation and Visualization of The ALICE Detector Magnetic Field
Piotr Nowakowski, Przemysław Rokita, Łukasz Graczykowski
The ALICE detector at CERN uses properties of the magnetic field acting on charged particles as part of the particle tracking and identification system -- via measuring the strengt…
Atomic-scale modeling of superalloys
Thomas Hammerschmidt, Jutta Rogal, Erik Bitzek +1
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in…
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…
Template induced precursor formation in heterogeneous nucleation -- Controlling polymorph selection and nucleation efficiency
Grisell Díaz Leines, Jutta Rogal
We present an atomistic study of heterogeneous nucleation in Ni employing transition path sampling, which reveals a template precursor-mediated mechanism of crystallization. Most n…
Unexpected variations in the kinetics of solid solution alloys due to local interactions
Tanmoy Chakraborty, Jutta Rogal
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and…