570 research outputs found
Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO
The effects of hole injection in amorphous-IGZO is analyzed by means of
first-principles calculations. The injection of holes in the valence band tail
states leads to their capture as a polaron, with high self-trapping energies
(from 0.44 to 1.15 eV). Once formed, they mediate the formation of peroxides
and remain localized close to the hole injection source due to the presence of
a large diffusion energy barrier (of at least 0.6eV). Their diffusion mechanism
can be mediated by the presence of hydrogen. The capture of these holes is
correlated with the low off-current observed for a-IGZO transistors, as well
as, with the difficulty to obtain a p-type conductivity. The results further
support the formation of peroxides as being the root cause of Negative bias
illumination stress (NBIS). The strong self-trapping substantially reduces the
injection of holes from the contact and limits the creation of peroxides from a
direct hole injection. In presence of light, the concentration of holes
substantially rises and mediates the creation of peroxides, responsible for
NBIS.Comment: 8 pages, 8 figures, to be published in Journal of Applied Physic
Stress release mechanisms for Cu on Pd(111) in the submonolayer and monolayer regimes
We study the strain relaxation mechanisms of Cu on Pd(111) up to the
monolayer regime using two different computational methodologies, basin-hopping
global optimization and energy minimization with a repulsive bias potential.
Our numerical results are consistent with experimentally observed
layer-by-layer growth mode. However, we find that the structure of the Cu layer
is not fully pseudomorphic even at low coverages. Instead, the Cu adsorbates
forms fcc and hcp stacking domains, separated by partial misfit dislocations.
We also estimate the minimum energy path and energy barriers for transitions
from the ideal epitaxial state to the fcc-hcp domain pattern.Comment: 4 pages, 4 figure
A view of canonical extension
This is a short survey illustrating some of the essential aspects of the
theory of canonical extensions. In addition some topological results about
canonical extensions of lattices with additional operations in finitely
generated varieties are given. In particular, they are doubly algebraic
lattices and their interval topologies agree with their double Scott topologies
and make them Priestley topological algebras.Comment: 24 pages, 2 figures. Presented at the Eighth International Tbilisi
Symposium on Language, Logic and Computation Bakuriani, Georgia, September
21-25 200
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations
QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to combine highly efficient QM and MM programs, providing unified access to a wide range of computational methods. The suite also supplies additional modules with extra functionalities. These modules facilitate common tasks such as performing the setup of the models or process the data generated during the simulations. The design of QM3 has been carried out considering the least number of external dependencies (only an algebra library, already included in the distribution), which makes it extremely portable. Also, the modular structure of the suite should help to expand and develop new computational methods
Force-matched embedded-atom method potential for niobium
Large-scale simulations of plastic deformation and phase transformations in
alloys require reliable classical interatomic potentials. We construct an
embedded-atom method potential for niobium as the first step in alloy potential
development. Optimization of the potential parameters to a well-converged set
of density-functional theory (DFT) forces, energies, and stresses produces a
reliable and transferable potential for molecular dynamics simulations. The
potential accurately describes properties related to the fitting data, and also
produces excellent results for quantities outside the fitting range. Structural
and elastic properties, defect energetics, and thermal behavior compare well
with DFT results and experimental data, e.g., DFT surface energies are
reproduced with less than 4% error, generalized stacking-fault energies differ
from DFT values by less than 15%, and the melting temperature is within 2% of
the experimental value.Comment: 17 pages, 13 figures, 7 table
Atomic-scale modeling of the deformation of nanocrystalline metals
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display
technologically interesting properties, such as dramatically increased
hardness, increasing with decreasing grain size. Due to the small grain size,
direct atomic-scale simulations of plastic deformation of these materials are
possible, as such a polycrystalline system can be modeled with the
computational resources available today.
We present molecular dynamics simulations of nanocrystalline copper with
grain sizes up to 13 nm. Two different deformation mechanisms are active, one
is deformation through the motion of dislocations, the other is sliding in the
grain boundaries. At the grain sizes studied here the latter dominates, leading
to a softening as the grain size is reduced. This implies that there is an
``optimal'' grain size, where the hardness is maximal.
Since the grain boundaries participate actively in the deformation, it is
interesting to study the effects of introducing impurity atoms in the grain
boundaries. We study how silver atoms in the grain boundaries influence the
mechanical properties of nanocrystalline copper.Comment: 10 pages, LaTeX2e, PS figures and sty files included. To appear in
Mater. Res. Soc. Symp. Proc. vol 538 (invited paper). For related papers, see
http://www.fysik.dtu.dk/~schiotz/publist.htm
Dualities for modal algebras from the point of view of triples
In this paper we show how the theory of monads can be used to deduce in a uniform manner several duality theorems involving categories of relations on one side and categories of algebras with homomorphisms preserving only some operations on the other. Furthermore, we investigate the monoidal structure induced by Cartesian product on the relational side and show that in some cases the corresponding operation on the algebraic side represents bimorphisms
Maximum Flux Transition Paths of Conformational Change
Given two metastable states A and B of a biomolecular system, the problem is
to calculate the likely paths of the transition from A to B. Such a calculation
is more informative and more manageable if done for a reduced set of collective
variables chosen so that paths cluster in collective variable space. The
computational task becomes that of computing the "center" of such a cluster. A
good way to define the center employs the concept of a committor, whose value
at a point in collective variable space is the probability that a trajectory at
that point will reach B before A. The committor "foliates" the transition
region into a set of isocommittors. The maximum flux transition path is defined
as a path that crosses each isocommittor at a point which (locally) has the
highest crossing rate of distinct reactive trajectories. (This path is
different from that of the MaxFlux method of Huo and Straub.) It is argued that
such a path is nearer to an ideal path than others that have been proposed with
the possible exception of the finite-temperature string method path. To make
the calculation tractable, three approximations are introduced, yielding a path
that is the solution of a nonsingular two-point boundary-value problem. For
such a problem, one can construct a simple and robust algorithm. One such
algorithm and its performance is discussed.Comment: 7 figure
Changing a semantics: opportunism or courage?
The generalized models for higher-order logics introduced by Leon Henkin, and
their multiple offspring over the years, have become a standard tool in many
areas of logic. Even so, discussion has persisted about their technical status,
and perhaps even their conceptual legitimacy. This paper gives a systematic
view of generalized model techniques, discusses what they mean in mathematical
and philosophical terms, and presents a few technical themes and results about
their role in algebraic representation, calibrating provability, lowering
complexity, understanding fixed-point logics, and achieving set-theoretic
absoluteness. We also show how thinking about Henkin's approach to semantics of
logical systems in this generality can yield new results, dispelling the
impression of adhocness. This paper is dedicated to Leon Henkin, a deep
logician who has changed the way we all work, while also being an always open,
modest, and encouraging colleague and friend.Comment: 27 pages. To appear in: The life and work of Leon Henkin: Essays on
his contributions (Studies in Universal Logic) eds: Manzano, M., Sain, I. and
Alonso, E., 201
Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega
Structural phase transitions are governed by the underlying atomic
transformation mechanism; martensitic transformations can be separated into
strain and shuffle components. A systematic pathway generation and sorting
algorithm is presented and applied to the problem of the titanium alpha to
omega transformation under pressure. In this algorithm, all pathways are
constructed within a few geometric limits, and efficiently sorted by their
energy barriers. The geometry and symmetry details of the seven lowest energy
barrier pathways are given. The lack of a single simple geometric criterion for
determining the lowest energy pathway shows the necessity of atomistic studies
for pathway determination.Comment: 11 pages, 2 figure
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