In the last century, molecular crystals functioned predominantly as a means for determining
the molecular structures via X-ray diffraction, albeit as the century came to a close the …

Over the past decades, enormous effort has been dedicated to enhancing the hardness of
refractory ceramic materials. Typically, however, an increase in hardness is accompanied by …

Nitride-based coatings are nowadays widely studied both from fundamental and
technological point of views due to their unique physical and mechanical properties. Among …

First-principles calculations are performed to investigate the elastic properties and hardness
of TiC and TiN. The calculated elastic constants for TiC agree closely with the experimental …

To provide insights into deforming Ce-OS-Al inclusions in steels and improving the
mechanical properties, the evolution process of such harmful inclusions in clean steels was …

We report systematic results from ab initio calculations with density functional theory on
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …

To clarify the underlying mechanisms that cause the preferred orientation in TiN films, we
investigated the evolution with the thickness of the texture, surface morphology, and residual …

Most analyses of kerogens rely on samples that have been isolated by dissolving the rock
matrix. The properties of the kerogen before and after such isolation may be different and all …

We have performed ab initio calculations on 29 nitride phases of transition metals from the
3d, 4d and 5d rows, in NbO structure. We calculated cohesive energy, lattice constant and …

Mechanical responses of thin films or coatings often display anisotropic behaviors because
of their unique microstructures. However, their small size scales can also make …