211 citations · 372 across the 8 of their papers we have counts for
23 papers
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…
Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy
Nicklas Volz, Fei Xue, Christopher H. Zenk +9
A systematic study of the compression creep properties of a single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950 °C, 975 °C and 1000 °C to reveal the influe…
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…
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…