20,164 research outputs found
A scalable parallel finite element framework for growing geometries. Application to metal additive manufacturing
This work introduces an innovative parallel, fully-distributed finite element
framework for growing geometries and its application to metal additive
manufacturing. It is well-known that virtual part design and qualification in
additive manufacturing requires highly-accurate multiscale and multiphysics
analyses. Only high performance computing tools are able to handle such
complexity in time frames compatible with time-to-market. However, efficiency,
without loss of accuracy, has rarely held the centre stage in the numerical
community. Here, in contrast, the framework is designed to adequately exploit
the resources of high-end distributed-memory machines. It is grounded on three
building blocks: (1) Hierarchical adaptive mesh refinement with octree-based
meshes; (2) a parallel strategy to model the growth of the geometry; (3)
state-of-the-art parallel iterative linear solvers. Computational experiments
consider the heat transfer analysis at the part scale of the printing process
by powder-bed technologies. After verification against a 3D benchmark, a
strong-scaling analysis assesses performance and identifies major sources of
parallel overhead. A third numerical example examines the efficiency and
robustness of (2) in a curved 3D shape. Unprecedented parallelism and
scalability were achieved in this work. Hence, this framework contributes to
take on higher complexity and/or accuracy, not only of part-scale simulations
of metal or polymer additive manufacturing, but also in welding, sedimentation,
atherosclerosis, or any other physical problem where the physical domain of
interest grows in time
Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
We present novel methods implemented within the non-equilibrium Green
function code (NEGF) transiesta based on density functional theory (DFT). Our
flexible, next-generation DFT-NEGF code handles devices with one or multiple
electrodes () with individual chemical potentials and electronic
temperatures. We describe its novel methods for electrostatic gating, contour
opti- mizations, and assertion of charge conservation, as well as the newly
implemented algorithms for optimized and scalable matrix inversion,
performance-critical pivoting, and hybrid parallellization. Additionally, a
generic NEGF post-processing code (tbtrans/phtrans) for electron and phonon
transport is presented with several novelties such as Hamiltonian
interpolations, electrode capability, bond-currents, generalized
interface for user-defined tight-binding transport, transmission projection
using eigenstates of a projected Hamiltonian, and fast inversion algorithms for
large-scale simulations easily exceeding atoms on workstation computers.
The new features of both codes are demonstrated and bench-marked for relevant
test systems.Comment: 24 pages, 19 figure
Anomalous ordering in inhomogeneously strained materials
We study a continuous quasi-two-dimensional order-disorder phase transition
that occurs in a simple model of a material that is inhomogeneously strained
due to the presence of dislocation lines. Performing Monte Carlo simulations of
different system sizes and using finite size scaling, we measure critical
exponents describing the transition of beta=0.18\pm0.02, gamma=1.0\pm0.1, and
alpha=0.10\pm0.02. Comparable exponents have been reported in a variety of
physical systems. These systems undergo a range of different types of phase
transitions, including structural transitions, exciton percolation, and
magnetic ordering. In particular, similar exponents have been found to describe
the development of magnetic order at the onset of the pseudogap transition in
high-temperature superconductors. Their common universal critical exponents
suggest that the essential physics of the transition in all of these physical
systems is the same as in our model. We argue that the nature of the transition
in our model is related to surface transitions, although our model has no free
surface.Comment: 5 pages, 3 figure
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