Materials Theory
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Portevin–Le Chatelier effect: modeling the deformation bands and stress-strain curvesAbstract 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 tuned to account for strain hardening and the strain-rate dependence for the case of so-called type A (propagating) bands. The main experimental features ... ...
Materials Theory -
Brittle to quasi-brittle transition and crack initiation precursors in crystals with structural Inhomogeneities
Materials Theory - Tập 3 - Trang 1-23 - 2019
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 uncertainty in the original microstructure is typically empirical and systematic characterization protocols are lacking. In this paper, we propose an investigational tool in the form of the curvatu......
Stability and symmetry of ion-induced surface patterning
Materials Theory - Tập 1 - Trang 1-23 - 2017
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 the damped Kuramoto-Sivashinsky (KS) equation of non-linear dynamics. Linear and non-linear stability analyses of the evolution equation give estimates of the emerging pattern wavelength and s......
Length scales and scale-free dynamics of dislocations in dense solid solutions
Materials Theory - Tập 4 - Trang 1-25 - 2020
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 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the disl......
Phase field simulations of FCC to BCC phase transformation in (Al)CrFeNi medium entropy alloys
Materials Theory - Tập 6 - Trang 1-24 - 2022
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 transformation in a multicomponent system with a simple and effective way to include the thermodynamic and kinetic information for such a complex system. The microstructure evolution during diffusi......
A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation
Materials Theory - Tập 4 - Trang 1-31 - 2020
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 the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple s......
Mixed-mode growth of a multicomponent precipitate in the quasi-steady state regime
Materials Theory - Tập 2 - Trang 1-14 - 2018
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 regime. The solution is exact if the nominal composition, equilibrium concentrations and material properties are assumed constant, and can be applied to compounds having no limitations in th......
Constant-depth circuits for dynamic simulations of materials on quantum computers
Materials Theory - Tập 6 - Trang 1-18 - 2022
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 simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subse......
Theoretical basis for phase field modeling of polycrystalline grain growth using a spherical-Gaussian-based 5-D computational approach
Materials Theory - Tập 6 - Trang 1-15 - 2022
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 model 5-D anisotropy in polycrystalline grain growth. We present the use of quaternions, assigned to individual grains as orientations and misorientations for grain boundaries, as a means of......
Thermodynamic considerations of same-metal electrodes in an asymmetric cell
Materials Theory - Tập 3 - Trang 1-15 - 2019
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-capacitor at the interface of the electrolyte with each of the two electrodes. Since the electrode/electrolyte interfaces are heterojunctions, the electrochemical potentials or Fermi levels of th......
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