Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten.

The knowledge of diffusion mechanisms in materials is crucial for predicting their high-temperature performance and stability, yet accurately capturing the underlying physics like thermal effects remains challenging. In particular, the origin of the experimentally observed non-Arrhenius diffusion behavior has remained elusive, largely due to the lack of effective computational tools. Here we propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at the density-functional-theory level.

High-Entropy Alloys and Their Affinity with Hydrogen: From Cantor to Platinum Group Elements Alloys.

Properties of high-entropy alloys are currently in the spotlight due to their promising applications. One of the least investigated aspects is the affinity of these alloys to hydrogen, its diffusion, and reactions. In this study, high pressure is applied at ambient temperature and stress-induced diffusion of hydrogen is investigated into the structure of high-entropy alloys (HEA) including the famous Cantor alloy as well as less known, but nevertheless important platinum group (PGM) alloys.

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic AlSc.

We present a first-principles assessment of the finite-temperature thermodynamic properties of the intermetallic Al3Sc phase including the complete spectrum of excitations and compare the theoretical findings with our dilatometric and calorimetric measurements. While significant electronic contributions to the heat capacity and thermal expansion are observed near the melting temperature, anharmonic contributions, and electron-phonon coupling effects are found to be relatively small. On the one hand, these accurate methods are used to demonstrate shortcomings of empirical predictions of phase stabilities such as the Neumann-Kopp rule.

Tracer measurements of atomic diffusion inside shear bands of a bulk metallic glass.

Atomic diffusion in deformed Pd(40)Ni(40)P(20) bulk metallic glass containing a single family of deformation-induced shear bands was measured by the radiotracer technique. The significant, by orders of magnitude, enhancement of the diffusion rate with respect to that in the untransformed matrix suggests that the shear bands represent short-circuit diffusion paths. Correlations between diffusivity, viscosity, and the excess free volume distribution inside of shear bands are discussed.

Network of porosity formed in ultrafine-grained copper produced by equal channel angular pressing.

Radiotracer experiments on diffusion of 63Ni and 86Rb in severely deformed commercially pure copper (8 passes of equal channel angular pressing) reveal unambiguously the existence of ultrafast transport paths. A fraction of these paths remains in the material even after complete recrystallization. Scanning electron microscopy and focused ion beam techniques are applied.