Our understanding of defects in materials science has changed tremendously over the last
century. While 100 years ago they were often ignored by scientists, nowadays they are in the …

High entropy alloys (HEAs) have triggered significant scientific interest due to their unusual
structural stability combined with excellent mechanical and other functional properties …

Hard refractory transition-metal nitrides possess unique combinations of outstanding
mechanical and physical properties, but are typically brittle. Recent experimental results …

A two-step potential electrodeposition technique is described which gives epitaxial films of
Cu (100) on n-Si (100). Nucleation of epitaxial seeds occurs at− 1.5 VAg/AgCl, whereas the …

The temperature dependence of the surface free energy of the industrially important TiN
(001) system has been investigated by means of an extended two-stage upsampled …

Diffusion of impurities along grain boundaries of compound materials is of high relevance for
multiple practical applications. In this work, we perform a case study of Cu-impurity diffusion …

First principles density functional theory calculations were used to explore the enhancement
of the structural integrity of Cu/TiN metal/ceramic interfaces by substitutional doping of the …

We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular
dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure …

Copper (Cu) binding to titanium nitride (TiN) surfaces is important for applications in
catalysis, sensing, and electronics. However, achieving controlled and stable Cu attachment …

Density-functional ab initio molecular dynamics (AIMD) simulations are carried out to
determine Cu adatom and admolecule transport properties as a function of temperature, as …