4 papers
Vacancy-concentration-dependent thermal stability of fcc-(Ti,Al)Nx predicted via chemical-environment-sensitive diffusion activation energies
Ganesh Kumar Nayak, David Holec, Jochen M. Schneider
Thermal decomposition of metastable fcc-(Ti,Al)Nx limits the lifetime of coated components. While energetic decomposition aspects can be modelled reliably, the inherent variability…
Prediction and identification of point defect fingerprints in X-ray photoelectron spectra of TiN with 1.18 1.37
Pavel OndraÄka, Pauline Kümmerl, Marcus Hans +5
We investigate the effect of selected N and Ti point defects in 1 TiN on N 1s and Ti\,2p binding energies (BE) by experiments and ab initio calculations. X-ray photoelec…
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…
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…