In the context of novel solid electrolytes for solid-state batteries, first-principles calculations
are becoming increasingly more popular due to their ability to reproduce and predict …

Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical
properties attainable in real systems and can, therefore, be used in selection criteria for …

Recent theoretical investigations [AB Belonoshko et al. Nat. Geosci. 10, 312 (2017) 1752-
0894 10.1038/ngeo2892] revealed the occurrence of the concerted migration of several …

Increasing requirements on hard coatings in high-performance machining processes like
high speed and dry cutting demands further developments even of the already well …

A combinatorial approach is employed to investigate the atomic and electronic structures of
a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the …

We present a modified embedded atom method (MEAM) semi-empirical force-field model for
the Ti1− xAlxN (0≤ x≤ 1) alloy system. The MEAM parameters, determined via an adaptive …

Abstract Rocksalt-structure (B1)(V, Mo) N alloys are inherently hard and tough ceramics.
However, the mechanical properties and thermal stability of (V, Mo) N solid solutions at …

In this paper, glass-forming ability (GFA) and thermal stability of melt-spun Al-Ni-Zr
amorphous ribbons with different Zr content were investigated via X-ray diffraction …

In pursuit of a systematized interdiffusion study in Ti| TiN multilayers at low temperature (300-
973 K), x-ray reflectivity measurement aided with soft x-ray absorption and secondary ion …

To date, the mechanism of Ti atom self-diffusion is unproven. Prior theoretical work mostly
focused on Ti vacancy based mediators, but these do not reproduce the experimental …