1,417 research outputs found
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
Monte Carlo (MC) simulations of lattice models are a widely used way to
compute thermodynamic properties of substitutional alloys. A limitation to
their more widespread use is the difficulty of driving a MC simulation in order
to obtain the desired quantities. To address this problem, we have devised a
variety of high-level algorithms that serve as an interface between the user
and a traditional MC code. The user specifies the goals sought in a high-level
form that our algorithms convert into elementary tasks to be performed by a
standard MC code. For instance, our algorithms permit the determination of the
free energy of an alloy phase over its entire region of stability within a
specified accuracy, without requiring any user intervention during the
calculations. Our algorithms also enable the direct determination of
composition-temperature phase boundaries without requiring the calculation of
the whole free energy surface of the alloy system
Using bond-length dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
A model is tested to rapidly evaluate the vibrational properties of alloys
with site disorder. It is shown that length-dependent transferable force
constants exist, and can be used to accurately predict the vibrational entropy
of substitutionally ordered and disordered structures in Au-Cu, Au-Pd, and
Cu-Pd. For each relevant force constant, a length- dependent function is
determined and fitted to force constants obtained from first-principles
pseudopotential calculations. We show that these transferable force constants
can accurately predict vibrational entropies of L1-ordered and disordered
phases in CuAu, AuPd, PdAu, CuPd, and PdAu. In
addition, we calculate the vibrational entropy difference between
L1-ordered and disordered phases of AuCu and CuPt.Comment: 9 pages, 6 figures, 3 table
Physics and chemistry of hydrogen in the vacancies of semiconductors
Hydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds. Recently it was found that H in the carbon vacancy of SiC forms a three-center bond with two silicon neighbors in the vacancy, and gives rise to a new electrically active state. In this paper we examine hydrogen in the anion vacancies of BN, AlN, and GaN. We find that three-center bonding of H is quite common and follows clear trends in terms of the second-neighbor distance in the lattice, the typical (two-center) hydrogen-host-atom bond length, the electronegativity difference between host atoms and hydrogen, as well as the charge state of the vacancy. Three-center bonding limits the number of H atoms a nitrogen vacancy can capture to two, and prevents electric passivation in GaAs as well
Magnetic field dependence of the exciton energy in a quantum disk
The groundstate energy and binding energy of an exciton, confined in a^M
quantum disk, are calculated as a function of an external magnetic field. The
confinement potential is a hard wall of finite height. The diamagnetic shift is
investigated for magnetic fields up to 40. Our results are applied to
self-assembled quantum dots and very good
agreement with experiments is obtained. Furthermore, we investigated the
influence of the dot size on the diamagnetic shift by changing the disk radius.
The exciton excited states are found as a function of the magnetic field. The
relative angular momentum is not a quantum number and changes with the magnetic
field strength.Comment: 10 pages, 17 figure
The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics
A longstanding limitation of first-principles calculations of substitutional
alloy phase diagrams is the difficulty to account for lattice vibrations. A
survey of the theoretical and experimental literature seeking to quantify the
impact of lattice vibrations on phase stability indicates that this effect can
be substantial. Typical vibrational entropy differences between phases are of
the order of 0.1 to 0.2 k_B/atom, which is comparable to the typical values of
configurational entropy differences in binary alloys (at most 0.693 k_B/atom).
This paper describes the basic formalism underlying ab initio phase diagram
calculations, along with the generalization required to account for lattice
vibrations. We overview the various techniques allowing the theoretical
calculation and the experimental determination of phonon dispersion curves and
related thermodynamic quantities, such as vibrational entropy or free energy. A
clear picture of the origin of vibrational entropy differences between phases
in an alloy system is presented that goes beyond the traditional bond counting
and volume change arguments. Vibrational entropy change can be attributed to
the changes in chemical bond stiffness associated with the changes in bond
length that take place during a phase transformation. This so-called ``bond
stiffness vs. bond length'' interpretation both summarizes the key phenomenon
driving vibrational entropy changes and provides a practical tool to model
them.Comment: Submitted to Reviews of Modern Physics 44 pages, 6 figure
"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow
widths and smooth edges in large scale. Our first principles study on the
hydrogenation of GNRs shows that the hydrogenation starts from the edges of
GNRs and proceeds gradually toward the middle of the GNRs so as to maximize the
number of carbon-carbon - bonds. Furthermore, the partially
hydrogenated wide GNRs have similar electronic and magnetic properties as those
of narrow GNRs. Therefore, it is not necessary to directly produce narrow GNRs
for realistic applications because partial hydrogenation could make wide GNRs
"narrower"
Quasiparticle interfacial level alignment of highly hybridized frontier levels: HO on TiO(110)
Knowledge of the frontier levels' alignment prior to photo-irradiation is
necessary to achieve a complete quantitative description of HO
photocatalysis on TiO(110). Although HO on rutile TiO(110) has been
thoroughly studied both experimentally and theoretically, a quantitative value
for the energy of the highest HO occupied levels is still lacking. For
experiment, this is due to the HO levels being obscured by hybridization
with TiO(110) levels in the difference spectra obtained via ultraviolet
photoemission spectroscopy (UPS). For theory, this is due to inherent
difficulties in properly describing many-body effects at the
HO-TiO(110) interface. Using the projected density of states (DOS) from
state-of-the-art quasiparticle (QP) , we disentangle the adsorbate and
surface contributions to the complex UPS spectra of HO on TiO(110). We
perform this separation as a function of HO coverage and dissociation on
stoichiometric and reduced surfaces. Due to hybridization with the TiO(110)
surface, the HO 3a and 1b levels are broadened into several peaks
between 5 and 1 eV below the TiO(110) valence band maximum (VBM). These
peaks have both intermolecular and interfacial bonding and antibonding
character. We find the highest occupied levels of HO adsorbed intact and
dissociated on stoichiometric TiO(110) are 1.1 and 0.9 eV below the VBM. We
also find a similar energy of 1.1 eV for the highest occupied levels of HO
when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In
both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than
those estimated from UPS difference spectra, which are inconclusive in this
energy region. Finally, we apply self-consistent QP (scQP1) to obtain
the ionization potential of the HO-TiO(110) interface.Comment: 12 pages, 12 figures, 1 tabl
Does Development Assistance for Health Really Displace Government Health Spending? Reassessing the Evidence
Rajaie Batniji and Eran Bendavid dispute recent suggestions that health aid to developing countries leads to a displacement of government spending and instead argue that current evidence about aid displacement cannot be used to guide policy
First Results on In-Beam gamma Spectroscopy of Neutron-Rich Na and Mg Isotopes at REX-ISOLDE
After the successful commissioning of the radioactive beam experiment at
ISOLDE (REX-ISOLDE) - an accelerator for exotic nuclei produced by ISOLDE -
first physics experiments using these beams were performed. Initial experiments
focused on the region of deformation in the vicinity of the neutron-rich Na and
Mg isotopes. Preliminary results show the high potential and physics
opportunities offered by the exotic isotope accelerator REX in conjunction with
the modern Germanium gamma spectrometer MINIBALL.Comment: 7 pages, RNB6 conference contributio
Study of Spin and Decay-Plane Correlations of W Bosons in the e+e- -> W+W- Process at LEP
Data collected at LEP at centre-of-mass energies \sqrt(s) = 189 - 209 GeV are
used to study correlations of the spin of W bosons using e+e- -> W+W- -> lnqq~
events. Spin correlations are favoured by data, and found to agree with the
Standard Model predictions. In addition, correlations between the W-boson decay
planes are studied in e+e- -> W+W- -> lnqq~ and e+e- -> W+W- -> qq~qq~ events.
Decay-plane correlations, consistent with zero and with the Standard Model
predictions, are measured
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