6 papers
Intrinsic grain-size gradients upon grain growth near a free surface
Jing Tang, Runlu Yan, Donglan Zhang +5
Grain growth fundamentally shapes the microstructure of crystalline materials upon annealing, affecting their overall mechanical and functional properties. Recently, it has been ra…
Towards predictive atomistic simulations of SiC crystal growth
Alexander Reichmann, Zahra Rajabzadeh, Sebastian Hofer +2
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational cos…
Accurate ab initio modeling of solid solution strengthening in high entropy alloys
Franco Moitzi, Lorenz Romaner, Andrei V. Ruban +1
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combin…
Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline -Fe
Amin Reiners-Sakic, Alexander Reichmann, Christoph Dösinger +2
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segrega…
Inversion of Dislocation-Impurity Interactions in -Fe under Magnetic State Changes
Franco Moitzi, Lorenz Romaner, Andrei V. Ruban +3
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in…
Segregation to grain boundaries in disordered systems: an application to a Ni-based multi-component alloy
Dominik Gehringer, Lorenz Romaner, David Holec
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computa…