211 citations · 1.1k across the 47 of their papers we have counts for
5 papers · 1 filter
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…
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…