Articles

Cell structure formation in a two-dimensional density-based dislocation dynamics model

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 ...

Authors: Ronghai Wu and Michael Zaiser

Slip-free multiplication and complexity of dislocation networks in FCC metals

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...

Authors: Sh. Akhondzadeh, Nicolas Bertin, Ryan B. Sills and Wei Cai

On the three-dimensional spatial correlations of curved dislocation systems

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...

Authors: Joseph Pierre Anderson and Anter El-Azab

Length scales and scale-free dynamics of dislocations in dense solid solutions

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 Fe_0.70Ni_0.11Cr_0.19

Authors: Gábor Péterffy, Péter D. Ispánovity, Michael E. Foster, Xiaowang Zhou and Ryan B. Sills

Probing the transition from dislocation jamming to pinning by machine learning

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...

Authors: Henri Salmenjoki, Lasse Laurson and Mikko J. Alava

Symmetry breaking during defect self-organization under irradiation

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...

Authors: Yongfeng Zhang, Yipeng Gao, Cheng Sun, Daniel Schwen, Chao Jiang and Jian Gan

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

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...

Authors: Eric J Bylaska, Kevin Waters, Eric D Hermes, Judit Zádor and Kevin M Rosso

Mechanics of moving defects in growing sheets: 3-d, small deformation theory

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...

Authors: Amit Acharya and Shankar C. Venkataramani

Theoretical framework for predicting solute concentrations and solute-induced stresses in finite volumes with arbitrary elastic fields

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...

Authors: Yejun Gu and Jaafar A. El-Awady

Brittle to quasi-brittle transition and crack initiation precursors in crystals with structural Inhomogeneities

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...

Authors: S. Papanikolaou, P. Shanthraj, J. Thibault, C. Woodward and F. Roters

Overdamped langevin dynamics simulations of grain boundary motion

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, ...

Authors: Carolina Baruffi, Alphonse Finel, Yann Le Bouar, Brigitte Bacroix and Oguz Umut Salman

The Green tensor of Mindlin’s anisotropic first strain gradient elasticity

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...

Authors: Giacomo Po, Nikhil Chandra Admal and Markus Lazar

GD³: generalized discrete defect dynamics

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...

Authors: Laurent Capolungo and Vincent Taupin

Thermodynamic considerations of same-metal electrodes in an asymmetric cell

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...

Authors: M. H. Braga, N. S. Grundish, A. J. Murchison and J. B. Goodenough

“Irregularization” of systems of conservation laws

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...

Authors: Hunter Swan, Woosong Choi, Stefanos Papanikolaou, Matthew Bierbaum, Yong S. Chen and James P. Sethna

Mixed-mode growth of a multicomponent precipitate in the quasi-steady state regime

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...

Authors: Tohid Naseri, Daniel Larouche, Rémi Martinez and Francis Breton

Annihilation and sources in continuum dislocation dynamics

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...

Authors: Mehran Monavari and Michael Zaiser

Determining Cosserat constants of 2D cellular solids from beam models

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...

Authors: Stefan Liebenstein and Michael Zaiser

An analysis of two classes of phase field models for void growth and coarsening in irradiated crystalline solids

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...

Authors: K. Ahmed and A. El-Azab

Erratum to: a novel model of third phase inclusions on two phase boundaries

Authors: Andrew A. Prudil and Michael J. Welland

Diffuse-interface polycrystal plasticity: expressing grain boundaries as geometrically necessary dislocations

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...

Authors: Nikhil Chandra Admal, Giacomo Po and Jaime Marian

Stability and symmetry of ion-induced surface patterning

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...

Authors: Christopher S. R. Matthes, Nasr M. Ghoniem and Daniel Walgraef

A novel model of third phase inclusions on two phase boundaries

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...

Authors: Andrew A. Prudil and Michael J. Welland

Fracture as a material sink

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...

Authors: K. Y. Volokh

Formulation of strongly non-local, non-isothermal dynamics for heterogeneous solids based on the GENERIC with application to phase-field modeling

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...

Authors: Markus Hütter and Bob Svendsen

Why Materials Theory?

Authors: Anter El-Azab