The evolution of many systems is dominated by rare activated events that occur on timescale
ranging from nanoseconds to the hour or more. For such systems, simulations must leave …

The microstructure of materials and its evolution are influenced by the interaction of point
defects with the solute atoms, already present or introduced by irradiation. Electronic …

This work investigates solute transport due to self-interstitial defects and radiation induced
segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of …

Hydrogen isotopes are retained in plasma-facing fusion materials, triggering hydrogen
embrittlement and changing tritium inventory as a function of exposure to neutron irradiation …

We present a detailed description of the kinetic activation-relaxation technique (k-ART), an
off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search …

A three-dimensional periodic structure is proposed for self-interstitial clusters in body-
centered-cubic metals, as opposed to the conventional two-dimensional loop morphology …

Data-driven, or machine learning (ML), approaches have become viable alternatives to
semiempirical methods to construct interatomic potentials, due to their capacity to accurately …

The size limitation of ab initio calculations impedes first-principles simulations of crystal
defects at nanometer sizes. Considering clusters of self-interstitial atoms as a paradigm for …

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 …

In this study, by theoretical means, we reveal the main mechanisms that underpin the
microstructure evolution driven by the formation of self-interstitial atoms (SIAs) clusters in …