Related papers: Effects of applied mechanical strain on vacancy cl…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
Radiation damage in body-centered cubic (BCC) Fe has been extensively studied by computer simulations to quantify effects of temperature, impinging particle energy, and the presence of extrinsic particles. However, limited investigation has…
This work extends our Object Kinetic Monte Carlo model for neutron irradiation-induced nanostructure evolution in Fe-C alloys to consider higher irradiation temperatures. The previous study concentrated on irradiation temperatures < 370 K.…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy,…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Silicon vacancy (VSi) centers in 4H silicon carbide have emerged as a highly promising platform for semiconductor-based quantum technologies, combining excellent spin and optical properties with an industrial-grade, CMOS-compatible…
Stacking defects in noble metal nanoparticles significantly impact their optical, catalytic, and electrical properties. While some mechanisms behind their formation have been studied, the ability to deliberately manipulate nanoparticle bulk…
The influence of grain size on the flow stress of various FCC polycrystals (Cu, Al, Ag and Ni) has been analyzed by means of computational homogenization of a representative volume element of the microstructure using a FFT approach in…
Molecular dynamics simulation is used to study vacancy cluster formation in $\beta$- and $\alpha$-$Si_3N_4$ with varying vacancy contents (0 - 25.6 at%). Vacancies are randomly created in supercells, which were subsequently heat-treated for…
The effect of stress-triaxiality on growth of a void in a three dimensional single-crystal face-centered-cubic (FCC) lattice has been studied. Molecular dynamics (MD) simulations using an embedded-atom (EAM) potential for copper have been…
Understanding the dynamic behavior of microstructures formed under fusion conditions is critical for designing high-performance structural materials for fusion reactors. Under fusion conditions, cavities of core-shell structures are formed…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…