Martin Adamec | Searcharxiv

arXiv2025

Structural and chemical disorder in Ni$_2$MnGa Heusler alloy investigated by nuclear magnetic resonance

The local environment of Mn atoms in stoichiometric Ni-Mn-Ga Heusler alloys was investigated using Nuclear Magnetic Resonance (NMR) and interpreted with the help of Density Functional Theory (DFT) methods. In cubic austenite, the significant amount of structural defects was observed in \mn NMR experiments and interpreted using DFT calculations as individual antisite defects or defects accompanying anti-phase boundaries. Combined NMR and DFT analysis provides a consistent microscopic description of local disorder in Ni-Mn-Ga.

cond-mat.mtrl-sci↗

arXiv2022

Orientation and dynamics of water molecules in beryl

Behavior of individual molecules of normal and heavy water in beryl single crystals was studied by $^1$H and $^2$H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature. Namely, contrary to earlier assumptions, their H-H lines deviate by about 18$^\circ$ from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond, and (ii) less frequent orientational jumps among the twelve possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing a good quantitative agreement with the frequencies of librations from optical experiments reported earlier.

physics.chem-ph↗