We present an atomistic study of the behavior and interactions of hydrogen and vacancies in
body centered cubic (bcc) iron, using both ab initio and classical molecular dynamics …

Hydrogen interactions with different microstructural defects were analysed in ultra-low
carbon steel, with specific focus on the influence of carbon distribution. For this purpose, the …

To understand the physics of hydrogen embrittlement at the atomic scale, a general-purpose
neural network interatomic potential (NNIP) for the α-iron and hydrogen binary system is …

The physical and mechanical properties of a Σ 5 (310)[001] symmetrical tilt grain boundary
(STGB) in body centred cubic (bcc) Fe are investigated by means of ab initio calculations …

Hydrogen embrittlement of steels is known to have considerable impact in many
engineering sectors. To be able to mitigate the hydrogen embrittlement problem, a profound …

The recently developed angular-dependent potential for pure iron was advanced to the
interatomic potential of the Fe-Cr-H ternary system. The new potential allows to simulate Fe …

Using first-principles calculations, we investigated the He and H effects on vacancy
formation in bcc Fe. From energetic point of view, the presence of interstitial He (H) atom …

A model based on a reaction-diffusion approach is used to simulate thermal desorption
experiments performed with ion beam exposed single-crystalline beryllium. The model …

The paper presents results of ab initio modelling of formation energies of vacancy–hydrogen
complexes VH n and an extended variant of thermodynamic theory describing equilibrium …

The paper applies ab initio methods for investigation of possible origin of the easier tritium
release from titanium beryllide Be 12 Ti as compared with that of beryllium. Both materials …