The properties of two-dimensional (2D) materials depend strongly on the chemical and
electrochemical activity of their surfaces. MXene, one of the most recent additions to 2D …

Hardness, one key property of hard coatings, is proportional to shear modulus, which can be
predicted using density functional theory (DFT). Besides considering hardness, a design …

The interaction strength between film-forming species and substrate atoms is a decisive
factor in determining film morphological formation and evolution. When the interaction is …

Obtaining high hardness combined with enhanced toughness represents one of the current
challenges in material design of hard ceramic protective coatings. In this work, we combine …

We provide an experimental and theoretical description of the high temperature fracture
behaviour of TiN thin films. For this, we employ molecular dynamics and density functional …

Extreme cooling rates during physical vapor deposition (PVD) allow growth of metastable
phases. However, we propose that reactive PVD processes can be described by a gas–solid …

Metastable titanium aluminum nitride coatings are widely applied in cutting and forming
applications. Although it is generally accepted that the phase formation of metastable TiAlN …

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified
embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self …

A three-dimensional kinetic Monte Carlo (KMC) model has been developed and used to
simulate the microstructure and growth morphology of cubic transition metal nitride (TMN) …

A method to estimate the activation energy for surface diffusion during magnetron sputtering
based on experimental metastable phase formation data has been developed. The so …