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Under plastic flow, multi-element high/medium-entropy alloys (HEAs/MEAs) commonly exhibit complex intermittent and collective dislocation dynamics owing to inherent lattice distortion and atomic-level chemical...
A continuum mechanical model of coupled dislocation based plasticity and fracture at finite deformation is proposed. Motivating questions and target applications of the model are sketched.
A non-singular dislocation theory of straight dislocations in anisotropic crystals is derived using simplified anisotropic incompatible first strain gradient elasticity theory. Based on the non-singular theory...
The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form...
Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material c...
Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface bound...
The original article was published in Materials Theory 2022 6:6
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed, and it was validated using full configuration...
Plasticity modelling has long relied on phenomenological models based on ad-hoc assumption of constitutive relations, which are then fitted to limited data. Other work is based on the consideration of physical...
The original article was published in Materials Theory 2022 6:13
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device...
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, ...
In the Portevin–Le Chatelier (PLC) effect sample plastic deformation takes place via localized bands. We present a model to account for band dynamics and the variability the bands exhibit. The approach is tune...
Ultra pure metals have various applications, e. g. as electrical conductors. Crystallization from the melt, e. g. via zone melting, using the segregation of impurities at the solidification front is the basic ...
Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulatio...
The Correction to this article has been published in Materials Theory 2022 6:19
Microstructure simulations for quaternary alloys are still a challenge, although it is of high importance for alloy development. This work presents a Phase field (PF) approach capable of resolving phase transf...
Molecular science is governed by the dynamics of electrons and atomic nuclei, and by their interactions with electromagnetic fields. A faithful physicochemical understanding of these processes is crucial for t...
Using a previously developed phase field modeling method, where interface energies are described by spherical gaussians that allow the modeling of complex anisotropies, a new phase field model was developed to...
Since crystal plasticity is the result of moving and interacting dislocations, it seems self-evident that continuum plasticity should in principle be derivable as a statistical continuum theory of dislocations...
The growth and interconnection of fission gas bubbles in the hotter central regions of U-(Pu)-Zr nuclear fuel has been simulated with a phase-field model. The Cahn-Hilliard equation was used to represent the t...
Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and...
Strain energy decomposition methods in phase field fracture models separate strain energy that contributes to fracture from that which does not. However, various decomposition methods have been proposed in the...
The Correction to this article has been published in Journal of Materials Science: Materials Theory 2024 8:1
Computational methods are increasingly being incorporated into the exploitation of microstructure–property relationships for microstructure-sensitive design of materials. In the present work, we propose non-in...
The current interest in compositionally complex alloys including so called high entropy alloys has caused renewed interest in the general problem of solute hardening. It has been suggested that this problem ca...
In the phase-field simulation of dendrite growth during the solidification of an alloy, the computational cost becomes extremely high when the diffusion length is significantly larger than the curvature radius...
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum ...
Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), disloca...
We present a quantum algorithm for data classification based on the nearest-neighbor learning algorithm. The classification algorithm is divided into two steps: Firstly, data in the same class is divided into ...
This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for thes...
A time-honored approach in theoretical materials science revolves around the search for basic mechanisms that should incorporate key feature of the phenomenon under investigation. Recent years have witnessed a...
Cellular patterns formed by self-organization of dislocations are a most conspicuous feature of dislocation microstructure evolution during plastic deformation. To elucidate the physical mechanisms underlying ...
During plastic deformation of crystalline solids, intricate networks of dislocation lines form and evolve. To capture dislocation density evolution, prominent theories of crystal plasticity assume that 1) mult...
Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-grai...
The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe0.70Ni0.11Cr0.19
Collective motion of dislocations is governed by the obstacles they encounter. In pure crystals, dislocations form complex structures as they become jammed by their anisotropic shear stress fields. On the othe...
One of the most intriguing phenomena under radiation is the self-organization of defects, such as the void superlattices, which have been observed in a list of bcc and fcc metals and alloys when the irradiatio...
An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over...
Growth and other dynamical processes in soft materials can create novel types of mesoscopic defects including discontinuities for the second and higher derivatives of the deformation, and terminating defects f...
A theoretical model for computing the interstitial solute concentration and the interstitial solute-induced stress field in a three-dimensional finite medium with any arbitrary elastic fields was developed. Th...
Crack initiation emerges due to a combination of elasticity, plasticity, and disorder, and it displays strong dependence on the material’s microstructural details. The characterization of the structural uncert...
Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, ...
We derive the Green tensor of Mindlin’s anisotropic first strain gradient elasticity. The Green tensor is valid for arbitrary anisotropic materials, with up to 21 elastic constants and 171 gradient elastic con...
A mesoscale model is introduced to study the dynamics of material defects lying at interface junctions. The proposed framework couples the dynamics of discrete dislocation and disclination lines. Disclinations...
An electrochemical cell contains three open thermodynamic systems that, in dynamic equilibrium, equalize their electrochemical potentials with that of their surrounding by forming an electric-double-layer-capa...
We explore new ways of regulating defect behavior in systems of conservation laws. Contrary to usual regularization schemes (such as a vanishing viscosity limit), which attempt to control defects by making the...
An exact analytical solution of the Fick’s second law was developed and applied to the mixed-mode growth of a multicomponent ellipsoidal precipitate growing with constant eccentricities in the quasi-stationary...
Continuum dislocation dynamics (CDD) aims at representing the evolution of systems of curved and connected dislocation lines in terms of density-like field variables. Here we discuss how the processes of dislo...
A formal asymptotic analysis of two classes of phase field models for void growth and coarsening in irradiated solids has been performed to assess their sharp-interface kinetics. It was found that the sharp in...
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