Materials Theory
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Portevin–Le Chatelier effect: modeling the deformation bands and stress-strain curves
Materials Theory -
AbstractIn 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 of the fluctuations are a
reducti...
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...
VQE method: a short survey and recent developments
Materials Theory - Tập 6 - Trang 1-21 - 2022
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 algorithms such as
quantum phase estimation (QPE) because fully quantum algorithms require quantum
hardware that will not be accessible in the near future. VQE has been
successfully applied t...
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...
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