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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...
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...
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...
We present results of a two-scale model of disordered cellular materials where we describe the microstructure in an idealized manner using a beam network model and then make a transition to a Cosserat-type con...
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...
The original article was published in Materials Theory 2017 1:4
The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boun...
We present a continuum model of ion-induced surface patterning. The model incorporates the atomic processes of sputtering, re-deposition and surface diffusion, and is shown to display the generic features of t...
A new computationally efficient model of an included phase located at the interface between two other phases is developed by projecting the boundaries of the inclusion onto the boundary between the two other p...
The Erratum to this article has been published in Materials Theory 2017 1:7
Cracks are created by massive breakage of molecular or atomic bonds. The latter, in its turn, leads to the highly localized loss of material, which is the reason why even closed cracks are visible by a naked e...
The purpose of the current work is the formulation of models for conservative and non-conservative dynamics in solid systems with the help of the General Equation for the Non-Equilibrium Reversible-Irreversibl...
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