52 citations · 112 across the 8 of their papers we have counts for
8 papers
Interface-controlled creep in metallic glass composites
Constanze Kalcher, Tobias Brink, Jochen Rohrer +2
In this work we present molecular dynamics simulations on the creep behavior of metallic glass composites. Surprisingly, all composites exhibit much higher cre…
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2
Ashkan Moradabadi, Payam Kaghazchi, Jochen Rohrer +1
The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO2 is evaluated by means of first-principles calculations within density functional theor…
Relative stability of -SiC surface terminations and formation of graphene overlayers by Si evaporation
Jochen Rohrer, Eleni Ziambaras, Per Hyldgaard
We present density functional theory (DFT) calculations for 6H-SiC surfaces with different surface stackings and terminations. We compare the relative stability of differ…
Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth
Jochen Rohrer, Per Hyldgaard
We present a novel computational scheme to predict chemical compositions at interfaces as they emerge in a growth process. The scheme uses the Gibbs free energy of reaction associa…
Stacking and band structure of van der Waals bonded graphane multilayers
Jochen Rohrer, Per Hyldgaard
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in…
Understanding adhesion at as-deposited interfaces from ab initio thermodynamics of deposition growth: thin-film alumina on titanium carbide
Jochen Rohrer, Per Hyldgaard
We investigate the chemical composition and adhesion of chemical vapour deposited thin-film alumina on TiC using and extending a recently proposed nonequilibrium method of ab initi…
Ab-initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride
Jochen Rohrer, Per Hyldgaard
We present a calculational method to predict terminations of growing or as-deposited surfaces as a function of the deposition conditions. Such characterizations are valuable for un…
Ab initio structure modeling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina
Jochen Rohrer, Carlo Ruberto, Per Hyldgaard
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film…