Max-Planck-Institut für Nachhaltige Materialien

High-entropy alloys

<i>Ab initio</i>up to the melting point: Anharmonicity and vacancies in aluminum

We propose a fully ab initio based integrated approach to determine the volume and temperature dependent free-energy surface of nonmagnetic crystalline solids up to the melting ...

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse grainin...

Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment

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