Materials Theory
2509-8012
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Các bài báo tiêu biểu
Prospects of quantum computing for molecular sciences
Tập 6 Số 1
AbstractMolecular 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 the design and
synthesis of chemicals and materials of value for our society and economy.
Although some problems in this field can be adequately addressed by classical
mechanics, many ...
Quantum cluster algorithm for data classification
Tập 5 Số 1
AbstractWe 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 smaller groups
with sublabels assisting building boundaries between data with different labels.
Secondly we construct a quantum circuit for classification that contains multi
control ...
Mechanics of moving defects in growing sheets: 3-d, small deformation theory
Tập 4 Số 1 - 2020
AbstractGrowth 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 for these
discontinuities. These higher-order defects move “easily", and can thus confer a
great degree of flexibility to the material. We develop a general continuum
mechanical framew...
Portevin–Le Chatelier effect: modeling the deformation bands and stress-strain curves
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...
Relating plasticity to dislocation properties by data analysis: scaling vs. machine learning approaches
Tập 7 Số 1
AbstractPlasticity 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 mechanisms which seek
to establish a physical foundation of the observed plastic deformation behavior
through identification of isolated defect processes (’mechanisms’) which are
obs...
Making sense of dislocation correlations
- 2022
AbstractSince 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, though
in practice we are still far from doing so. One key to any statistical continuum
theory of interacting particles is the consideration of spatial correlations.
However, becaus...
Length scales and scale-free dynamics of dislocations in dense solid solutions
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 fission gas bubble growth and interconnection in U-(Pu)-Zr nuclear fuel
Tập 6 - Trang 1-20 - 2022
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 two-phase microstructure,
with a single defect species. The volume fraction of the bubble phase and
surface area of the bubble-matrix interface were determined during growth and
interconnectio...
A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation
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...
On the three-dimensional spatial correlations of curved dislocation systems
Tập 5 - Trang 1-34 - 2021
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-graining framework
capable of re-capturing these interactions by means of the
dislocation-dislocation correlation functions. The framework depends on a
convolution length to define slip-system-sp...