Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe–X (X= Cr, Cu, Mn, Ni, P, Si) dilute alloys
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 …
segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of …
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W
Data-driven, or machine learning (ML), approaches have become viable alternatives to
semiempirical methods to construct interatomic potentials, due to their capacity to accurately …
semiempirical methods to construct interatomic potentials, due to their capacity to accurately …
First-principles analysis of solute diffusion in dilute bcc Fe- alloys
CD Versteylen, NH Van Dijk, MHF Sluiter - Physical review B, 2017 - APS
The diffusivities of substitutional impurity elements in iron have been computed with ab inito
electronic density functional techniques, using exchange-correlation functional PW91 …
electronic density functional techniques, using exchange-correlation functional PW91 …
Theory of reactions between hydrogen and group-III acceptors in silicon
J Coutinho, D Gomes, VJB Torres, TO Abdul Fattah… - Physical Review B, 2023 - APS
The thermodynamics of several reactions involving atomic and molecular hydrogen with
group-III acceptors is investigated. The results provide a first-principles-level account of …
group-III acceptors is investigated. The results provide a first-principles-level account of …
Theory of shallow and deep boron defects in -SiC
Despite advances toward improving the quality of p-type 4H-SiC substrates and layers, we
still have no model capable of accounting for the multitude of boron-related optical, junction …
still have no model capable of accounting for the multitude of boron-related optical, junction …
Hydrogen bubble nucleation by self-clustering: density functional theory and statistical model studies using tungsten as a model system
Low-energy, high-flux hydrogen irradiation is known to induce bubble formation in tungsten,
but its atomistic mechanisms remain little understood. Using first-principles calculations and …
but its atomistic mechanisms remain little understood. Using first-principles calculations and …
Effect of Zr and Al addition on nanocluster formation in oxide dispersion strengthened steel-An ab initio study
Conventional oxide dispersion strengthened steels are characterized by thermally stable,
high density of Y–Ti–O nanoclusters which are responsible for their high creep strength. Ti …
high density of Y–Ti–O nanoclusters which are responsible for their high creep strength. Ti …
Dynamics of hydrogen in silicon at finite temperatures from first principles
D Gomes, VP Markevich, AR Peaker… - physica status solidi …, 2022 - Wiley Online Library
Hydrogen defects in silicon still hold unsolved problems, whose disclosure is fundamental
for future advances in Si technologies. Among the open issues is the mechanism for the …
for future advances in Si technologies. Among the open issues is the mechanism for the …
Influence of vibrational entropy on the concentrations of oxygen interstitial clusters and uranium vacancies in nonstoichiometric
We combine density functional theory (DFT) formation energies and empirical potential
calculations of vibrational free energies to calculate the free energies of formation of point …
calculations of vibrational free energies to calculate the free energies of formation of point …
First-principles investigation of the impact of stress and lattice vibration on the hyperfine interactions of the nitrogen-vacancy center in diamond
The hyperfine interactions between the electronic spin of the nitrogen-vacancy (NV) center
in diamond and its surrounding nuclear spins are essential for quantum sensing and …
in diamond and its surrounding nuclear spins are essential for quantum sensing and …