Related papers: Dislocation-mediated short-range order evolution d…
Using the self-consistent field approximation, the static concentration waves approach and the Onsager-type kinetics equations, the descriptions of both the statistical thermodynamics and the kinetics of an atomic ordering of D019 phase are…
Chemical short-range order (CSRO) is believed to be a key contributor to the exceptional properties of multicomponent alloys. However, direct validation and confirmation of CSRO has been highly elusive in most compounds. Recent studies for…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
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…
The effect of chemical short-range order (CSRO) on primary radiation damage in MoNbTaVW high-entropy alloys is investigated using hybrid Monte Carlo/molecular dynamics simulations with a machine-learned potential. We show that CSRO enhances…
High-entropy alloys (HEAs) stand out between multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning were used to ascertain the…
The two-dimensional dislocation dynamics approach has been recently used for analyzing plastic deformation in metals and alloys at elevated temperatures. The two-dimensional approach, however, only accounts for the dislocation climbing…
Short-range ordering (SRO) tendency for disordered alloys is considered as competition between chemical ordering and geometric (mainly, difference in atomic radius for constituents) effects. Especially for multicomponent (including the…
The present contribution deals with the thermomechanical modeling of the strain-induced crystallization in unfilled polymers. This phenomenon significantly influences mechanical and thermal properties of polymers and has to be taken into…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an…
Mesoscale simulations of discrete defects in metals provide an ideal framework to investigate the micro-scale mechanisms governing the plastic deformation under high thermal and mechanical loading conditions. To bridge size and time-scale…
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the recent development of temperature-dependent dislocation…
A number of recent Molecular Dynamics (MD) simulations have demonstrated that screw dislocations in face centered cubic (fcc) metals can achieve stable steady state motion above the lowest shear wave speed ($v_\text{shear}$) which is…
Conventional discrete-to-continuum approaches have seen their limitation in describing the collective behaviour of the multi-polar configurations of dislocations, which are widely observed in crystalline materials. The reason is that…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
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…
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…