Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the
relationship between (a) fundamental physical and chemical properties governing …

We introduce a new class of high-entropy alloys (HEAs), ie, quinary (five-component) dual-
phase (DP) HEAs revealing transformation-induced plasticity (TRIP), designed by using a …

This year the discovery of femtosecond demagnetization by laser pulses is 20 years old. For
the first time, this milestone work by Bigot and coworkers gave insight directly into the time …

The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …

To support and accelerate the development of simulation protocols in atomistic modelling,
we introduce an integrated development environment (IDE) for computational materials …

The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN
including different structural and magnetic configurations are comprehensively investigated …

Density functional theory models developed over the past decade provide unique
information about the structure of nanoscale defects produced by irradiation and about the …

An ab initio based framework for quantitatively assessing the phonon contribution due to
magnon-phonon interactions and lattice expansion is developed. The theoretical results for …

Free energies of bulk materials are nowadays routinely computed by density functional
theory. In particular for metals, electronic excitations can significantly contribute to the free …