Disorder and amorphous systems constitute a large body of modern scientific and
technological research, where metallic glasses represent a simple realistic model material …

Although crystalline materials are often conceptualized as involving a static lattice
configuration of particles, it has recently become appreciated that string-like collective …

In this work, a degenerate diffusion state is identified for common L12 intermetallics in well-
defined five-frequency model (FFM) and anti-site bridge model (ASB). The relative energy …

Atomic diffusion is a spontaneous process and significantly influences properties of
materials, such as fracture toughness, creep-fatigue properties, thermal conductivity …

We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti,
Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of …

A combination of quantum mechanics calculations with machine learning techniques can
lead to a paradigm shift in our ability to predict materials properties from first principles. Here …

Certain systems feature phases that are dynamically unstable at 0 K but are stabilized by
vibrations at higher temperatures. Treatment of these phases by conventional 0-K methods …

For a better explanation of the growth mechanism of boride layer on Ti substrate, the
interstitial diffusion behaviors and diffusion mechanisms of boron in α-Ti and β-Ti were …

We present a new classical interatomic potential for a study of the binary Zr-Nb system,
taking into account a wide range of the components concentrations. The potential was …

According to experimental observations, the temperature dependence of self-diffusion
coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The …