Numerical modelling is becoming an increasingly important tool when developing new materials. However, material properties depend on physical phenomena spanning across a wide range of length and time scales. Therefore, it ...

Ternary Al–Mg–Si alloys have been modelled based on a multi-scale approach that spans across atomistic and mesoscale models and uses theoretically determined parameters. First, a cluster expansion model for total energy ...

Using the density functional theory of electronic structure, we compute the anisotropic dielectric response of bulk black phosphorus subject to strain. Employing the obtained permittivity tensor, we solve Maxwell’s equations ...

With the advent of the third generation of synchrotron sources and the development of light source techniques, the high energy (E > 50 keV) X-ray scattering technique has become feasible, leading to new approaches for ...

Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ...

Cluster expansion (CE) has gained an increasing level of popularity in recent years, and its applications go far beyond its original root in binary alloys, reaching even complex crystalline systems often used in energy ...

Adsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1–20) complex has ...