Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …

High-resolution x-ray diffraction and scattering is a key tool for structure analysis not only in
bulk materials but also at surfaces and buried interfaces from the sub-nanometer range to …

In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have
developed a method to calculate the dynamical matrix, with respect to the wavevector space …

Solid oxide ion conductors are technologically important for oxygen membranes, sensors
and solid oxide fuel cells (SOFC). However, oxygen diffusion is a thermally activated …

Molecular-dynamics simulations have been used to study the local structure evolution and
the glass formation in the Cu40Ag60 melts rapidly cooled under high pressures. With the …

By introducing favorable inter-species interactions, stoichiometric compound phases (C*),
akin to intermetallic alloys, can be formed by binary mixtures of nanoparticle components of …

Many technologically important material properties are underpinned by disorder and short-
range structural correlations; therefore, elucidating structure–property relationships in …

Diffuse X-ray scattering has been an important tool for understanding the atomic structure of
binary systems for more than 50 years. The majority of studies have used laboratory-based …

The diffuse scattering of body-centered cubic β-Ti–V was measured using high-energy
synchrotron X-rays and two-dimensional detectors. The study included in situ experiments of …

Based on the embedded-atom method, a constant-pressure, constant-temperature (NPT)
molecular dynamics (MD) technique is applied to investigate the glass forming ability (GFA) …