2,381 research outputs found
Modelling diffusion in crystals under high internal stress gradients
Diffusion of vacancies and impurities in metals is important in many processes occurring in structural materials. This diffusion often takes place in the presence of spatially rapidly varying stresses. Diffusion under stress is frequently modelled by local approximations to the vacancy formation and diffusion activation enthalpies which are linear in the stress, in order to account for its dependence on the local stress state and its gradient. Here, more accurate local approximations to the vacancy formation and diffusion activation enthalpies, and the simulation methods needed to implement them, are introduced. The accuracy of both these approximations and the linear approximations are assessed via comparison to full atomistic studies for the problem of vacancies around a Lomer dislocation in Aluminium. Results show that the local and linear approximations for the vacancy formation enthalpy and diffusion activation enthalpy are accurate to within 0.05 eV outside a radius of about 13 Ă… (local) and 17 Ă… (linear) from the centre of the dislocation core or, more generally, for a strain gradient of roughly up to 6 Ă— 10^6 m^-1 and 3 Ă— 10^6 m^-1, respectively. These results provide a basis for the development of multiscale models of diffusion under highly non-uniform stress
Predicting hydrogen embrittlement in steels and high entropy alloys
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Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys
Age hardening induced by the formation of (semi)-coherent precipitate phases
is crucial for the processing and final properties of the widely used Al-6000
alloys. Early stages of precipitation are particularly important from the
fundamental and technological side, but are still far from being fully
understood. Here, an analysis of the energetics of nanometric precipitates of
the meta-stable phases is performed, identifying the bulk, elastic
strain and interface energies that contribute to the stability of a nucleating
cluster. Results show that needle-shape precipitates are unstable to growth
even at the smallest size formula unit, i.e. there is no energy
barrier to growth. The small differences between different compositions points
toward the need for the study of possible precipitate/matrix interface
reconstruction. A classical semi-quantitative nucleation theory approach
including elastic strain energy captures the trends in precipitate energy
versus size and composition. This validates the use of mesoscale models to
assess stability and interactions of precipitates. Studies of smaller 3d
clusters also show stability relative to the solid solution state, indicating
that the early stages of precipitation may be diffusion-limited. Overall, these
results demonstrate the important interplay among composition-dependent bulk,
interface, and elastic strain energies in determining nanoscale precipitate
stability and growth
Weighted-density approximation for general nonuniform fluid mixtures
In order to construct a general density-functional theory for nonuniform
fluid mixtures, we propose an extension to multicomponent systems of the
weighted-density approximation (WDA) of Curtin and Ashcroft [Phys. Rev. A 32,
2909 (1985)]. This extension corrects a deficiency in a similar extension
proposed earlier by Denton and Ashcroft [Phys. Rev. A 42, 7312 (1990)], in that
that functional cannot be applied to the multi-component nonuniform fluid
systems with spatially varying composition, such as solid-fluid interfaces. As
a test of the accuracy of our new functional, we apply it to the calculation of
the freezing phase diagram of a binary hard-sphere fluid, and compare the
results to simulation and the Denton-Ashcroft extension.Comment: 4 pages, 4 figures, to appear in Phys. Rev. E as Brief Repor
Design using randomness: a new dimension for metallurgy
High entropy alloys add a new dimension, atomic-scale randomness and the
associated scale-dependent composition fluctuations, to the traditional
metallurgical axes of time-temperature-composition-microstructure. Alloy
performance is controlled by the energies and motion of defects (dislocations,
grain boundaries, vacancies, cracks, ...). Randomness at the atomic scale can
introduce new length and energy scales that can control defect behavior, and
hence control alloy properties. The axis of atomic-scale randomness combined
with the huge compositional space in multicomponent alloys thus enables, in
tandem with still-valid traditional principles, a new broader alloy design
strategy that may help achieve the multi-performance requirements of many
engineering applications.Comment: 7 pages, 4 figure
Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111)
by fitting to ab initio data. The fitting database consists of DFT calculations
of Cu monomers and dimers on Ag(111), specifically their relative energies,
adatom heights, and dimer separations. We start from the Mishin Cu-Ag EAM
potential and first modify the Cu-Ag pair potential to match the FCC/HCP site
energy difference then include Cu-Cu pair potential optimization for the entire
database. The optimized EAM potential reproduce DFT monomer and dimer relative
energies and geometries correctly. In trimer calculations, the potential
produces the DFT relative energy between FCC and HCP trimers, though a
different ground state is predicted. We use the optimized potential to
calculate diffusion barriers for Cu monomers, dimers, and trimers. The
predicted monomer barrier is the same as DFT, while experimental barriers for
monomers and dimers are both lower than predicted here. We attribute the
difference with experiment to the overestimation of surface adsorption energies
by DFT and a simple correction is presented. Our results show that the
optimized Cu-Ag EAM can be applied in the study of larger Cu islands on
Ag(111).Comment: 15 pages, 7 figure
Bursts in a fiber bundle model with continuous damage
We study the constitutive behaviour, the damage process, and the properties
of bursts in the continuous damage fiber bundle model introduced recently.
Depending on its two parameters, the model provides various types of
constitutive behaviours including also macroscopic plasticity. Analytic results
are obtained to characterize the damage process along the plastic plateau under
strain controlled loading, furthermore, for stress controlled experiments we
develop a simulation technique and explore numerically the distribution of
bursts of fiber breaks assuming infinite range of interaction. Simulations
revealed that under certain conditions power law distribution of bursts arises
with an exponent significantly different from the mean field exponent 5/2. A
phase diagram of the model characterizing the possible burst distributions is
constructed.Comment: 9 pages, 11 figures, APS style, submitted for publicatio
Modelling Heat Transfer of Carbon Nanotubes
Modelling heat transfer of carbon nanotubes is important for the thermal
management of nanotube-based composites and nanoelectronic device. By using a
finite element method for three-dimensional anisotropic heat transfer, we have
simulated the heat conduction and temperature variations of a single nanotube,
a nanotube array and a part of nanotube-based composite surface with heat
generation. The thermal conductivity used is obtained from the upscaled value
from the molecular simulations or experiments. Simulations show that nanotube
arrays have unique cooling characteristics due to its anisotropic thermal
conductivity.Comment: 10 pages, 4 figure
The X-Mechanics toolbox to solve Y-Mechanics problems
The philosophy of "X-Mechanics" is introduced, and a few examples of its application by the author and collaborators to study "Y-Mechanics" problems are presented
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