Related papers: Dislocation-assisted linear complexion formation d…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
Mn-Ni-Si precipitates (MNSPs) are known to be responsible for irradiation-induced hardening and embrittlement in structural alloys used in nuclear reactors. Studies have shown that precipitation of the MNSPs in 9-Cr ferritic-martensitic…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…
The interactions between chemical phase fields and structural defects play a key role in the properties of alloys. We illustrate the importance of these interactions in driven alloys, where defects are continuously being created, with…
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…
This work demonstrates the development of a strong and ductile medium entropy alloy by employing conventional alloying and thermomechanical processing to induce partial recrystallization (PR) and precipitation strengthening in the…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
Colloidal particles of two types, driven in opposite directions, can segregate into lanes [Vissers et al. Soft Matter 7, 2352 (2011)]. This phenomenon can be reproduced by two-dimensional Brownian dynamics simulations of model particles…
Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective…
Radiation-induced segregation (RIS) of solutes in materials exposed to irradiation is a well-known problem. It affects the life-time of nuclear reactor core components by favouring radiation-induced degradation phenomena such as hardening…
Precipitation of the \gamma' (AlAg2) phase was investigated in Al-Ag(-Cu) alloys using high resolution transmission electron microscopy and scanning transmission electron microscopy. Precipitation commenced with segregation of silver to…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
Theory and simulations of simultaneous chemical demixing and phase ordering are performed for a mixed order parameter system with an isotropic-isotropic (I-I) phase separation that is metastable with respect to an isotropic-nematic (I-N)…
The formation of regular precipitate stripes in the wake of moving chemical reaction-diffusion fronts is investigated. Experiments on the $NaOH+CuCl_2$ reaction in PVA hydrogel yield stripes parallel or slightly oblique to the front that…
Platelet array linear complexions have been predicted in Al-Cu, with notable features being dislocation faceting and climb into the precipitate, both of which should impact plasticity. In this study, we examine the strain rate dependence of…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
We performed classical molecular dynamics simulations to investigate, from an atomistic point of view, the formation of dislocations during the epitaxial growth of Ge on Si. We show that simulations at 900 and 1000 K with deposition rates…