59 citations · 87 across the 10 of their papers we have counts for
10 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…
Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline -Fe
Amin Reiners-Sakic, Alexander Reichmann, Christoph Dösinger +2
Solute segregation to grain boundaries (GBs) significantly impacts material behavior, with most studies focusing on substitutional solute segregation while neglecting interstitial…
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…
Ab initio framework for deciphering trade-off relationships in multi-component alloys
Franco Moitzi, Lorenz Romaner, Max Hodapp +2
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-…
Interstitial segregation has the potential to mitigate liquid metal embrittlement in iron
Ali Ahmadian, Daniel Scheiber, Xuyang Zhou +6
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by t…
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…
On Strong-Scaling and Open-Source Tools for High-Throughput Quantification of Material Point Cloud Data: Composition Gradients, Microstructural Object Reconstruction, and Spatial Correlations
Markus Kühbach, Vitor Vieira Rielli, Sophie Primig +8
Characterizing microstructure-material-property relations calls for software tools which extract point-cloud- and continuum-scale-based representations of microstructural objects.…
Aluminum depletion induced by complex co-segregation of carbon and boron in a Σ 5 [3 1 0] bcc-iron grain boundary
Ali Ahmadian, Daniel Scheiber, Xuyang Zhou +4
The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of poylcrystalline materials. Here, t…