6,512 research outputs found
Void Growth in BCC Metals Simulated with Molecular Dynamics using the Finnis-Sinclair Potential
The process of fracture in ductile metals involves the nucleation, growth,
and linking of voids. This process takes place both at the low rates involved
in typical engineering applications and at the high rates associated with
dynamic fracture processes such as spallation. Here we study the growth of a
void in a single crystal at high rates using molecular dynamics (MD) based on
Finnis-Sinclair interatomic potentials for the body-centred cubic (bcc) metals
V, Nb, Mo, Ta, and W. The use of the Finnis-Sinclair potential enables the
study of plasticity associated with void growth at the atomic level at room
temperature and strain rates from 10^9/s down to 10^6/s and systems as large as
128 million atoms. The atomistic systems are observed to undergo a transition
from twinning at the higher end of this range to dislocation flow at the lower
end. We analyze the simulations for the specific mechanisms of plasticity
associated with void growth as dislocation loops are punched out to accommodate
the growing void. We also analyse the process of nucleation and growth of voids
in simulations of nanocrystalline Ta expanding at different strain rates. We
comment on differences in the plasticity associated with void growth in the bcc
metals compared to earlier studies in face-centred cubic (fcc) metals.Comment: 24 pages, 12 figure
Fast, accurate, and transferable many-body interatomic potentials by symbolic regression
The length and time scales of atomistic simulations are limited by the
computational cost of the methods used to predict material properties. In
recent years there has been great progress in the use of machine learning
algorithms to develop fast and accurate interatomic potential models, but it
remains a challenge to develop models that generalize well and are fast enough
to be used at extreme time and length scales. To address this challenge, we
have developed a machine learning algorithm based on symbolic regression in the
form of genetic programming that is capable of discovering accurate,
computationally efficient manybody potential models. The key to our approach is
to explore a hypothesis space of models based on fundamental physical
principles and select models within this hypothesis space based on their
accuracy, speed, and simplicity. The focus on simplicity reduces the risk of
overfitting the training data and increases the chances of discovering a model
that generalizes well. Our algorithm was validated by rediscovering an exact
Lennard-Jones potential and a Sutton Chen embedded atom method potential from
training data generated using these models. By using training data generated
from density functional theory calculations, we found potential models for
elemental copper that are simple, as fast as embedded atom models, and capable
of accurately predicting properties outside of their training set. Our approach
requires relatively small sets of training data, making it possible to generate
training data using highly accurate methods at a reasonable computational cost.
We present our approach, the forms of the discovered models, and assessments of
their transferability, accuracy and speed
Solid phase properties and crystallization in simple model systems
We review theoretical and simulational approaches to the description of
equilibrium bulk crystal and interface properties as well as to the
nonequilibrium processes of homogeneous and heterogeneous crystal nucleation
for the simple model systems of hard spheres and Lennard-Jones particles. For
the equilibrium properties of bulk and interfaces, density functional theories
employing fundamental measure functionals prove to be a precise and versatile
tool, as exemplified with a closer analysis of the hard sphere crystalliquid
interface. A detailed understanding of the dynamic process of nucleation in
these model systems nevertheless still relies on simulational approaches. We
review bulk nucleation and nucleation at structured walls and examine in closer
detail the influence of walls with variable strength on nucleation in the
Lennard-Jones fluid. We find that a planar crystalline substrate induces the
growth of a crystalline film for a large range of lattice spacings and
interaction potentials. Only a strongly incommensurate substrate and a very
weakly attractive substrate potential lead to crystal growth with a non-zero
contact angle
Quasicontinuum simulation of fracture at the atomic scale
We study the problem of atomic scale fracture using the recently developed quasicontinuum method in which there is a systematic thinning of the atomic-level degrees of freedom in regions where they are not needed. Fracture is considered in two distinct settings. First, a study is made of cracks in single crystals, and second, we consider a crack advancing towards a grain boundary (GB) in its path. In the investigation of single crystal fracture, we evaluate the competition between simple cleavage and crack-tip dislocation emission. In addition, we examine the ability of analytic models to correctly predict fracture behaviour, and find that the existing analytical treatments are too restrictive in their treatment of nonlinearity near the crack tip. In the study of GB-crack interactions, we have found a number of interesting deformation mechanisms which attend the advance of the crack. These include the migration of the GB, the emission of dislocations from the GB, and deflection of the crack front along the GB itself. In each case, these mechanisms are rationalized on the basis of continuum mechanics arguments
Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
Here, we review the basic concepts and applications of the
phase-field-crystal (PFC) method, which is one of the latest simulation
methodologies in materials science for problems, where atomic- and microscales
are tightly coupled. The PFC method operates on atomic length and diffusive
time scales, and thus constitutes a computationally efficient alternative to
molecular simulation methods. Its intense development in materials science
started fairly recently following the work by Elder et al. [Phys. Rev. Lett. 88
(2002), p. 245701]. Since these initial studies, dynamical density functional
theory and thermodynamic concepts have been linked to the PFC approach to serve
as further theoretical fundaments for the latter. In this review, we summarize
these methodological development steps as well as the most important
applications of the PFC method with a special focus on the interaction of
development steps taken in hard and soft matter physics, respectively. Doing
so, we hope to present today's state of the art in PFC modelling as well as the
potential, which might still arise from this method in physics and materials
science in the nearby future.Comment: 95 pages, 48 figure
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