1,690 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
Guidelines by an ad hoc European committe for elective chronic peritoneal dialysis in pediatric patients
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO,
First principles based phase diagram calculations were performed for the
octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[
]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was
used to do a ground state analysis, and to calculate the phase diagram. The
predicted diagram has four ordered ground-states in the range 0 \leq X \leq
1/2, but one of these, at X=5/12, is predicted to disproportionate at T \approx
20K, well below the experimentally investigated range T \approx 420K. Thus, at
T \succeq 420K, the first-principles based calculation predicts three ordered
phases rather than the four that have been reported by experimentalists
Macroscopic polarization and band offsets at nitride heterojunctions
Ab initio electronic structure studies of prototypical polar interfaces of
wurtzite III-V nitrides show that large uniform electric fields exist in
epitaxial nitride overlayers, due to the discontinuity across the interface of
the macroscopic polarization of the constituent materials. Polarization fields
forbid a standard evaluation of band offsets and formation energies: using new
techniques, we find a large forward-backward asymmetry of the offset (0.2 eV
for AlN/GaN (0001), 0.85 eV for GaN/AlN (0001)), and tiny interface formation
energies.Comment: RevTeX 4 pages, 2 figure
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
Early onset of ground-state deformation in the neutron-deficient polonium isotopes
In-source resonant ionization laser spectroscopy of the even- polonium
isotopes Po has been performed using the
to ( nm) transition in the polonium atom
(Po-I) at the CERN ISOLDE facility. The comparison of the measured isotope
shifts in Po with a previous data set allows to test for the first
time recent large-scale atomic calculations that are essential to extract the
changes in the mean-square charge radius of the atomic nucleus. When going to
lighter masses, a surprisingly large and early departure from sphericity is
observed, which is only partly reproduced by Beyond Mean Field calculations.Comment: As submitted to PR
Ferromagnetism in Mn doped GaAs due to substitutional-interstitial complexes
While most calculations on the properties of the ferromagnetic semiconductor
GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn), we
investigate here whether alternate lattice sites are favored and what the
magnetic consequences of this might be. Under As-rich (Ga-poor) conditions
prevalent at growth, we find that the formation energies are lower for
Mn over interstitial Mn (Mn).As the Fermi energy is shifted towards
the valence band maximum via external -doping, the formation energy of
Mn is reduced relative to Mn. Furthermore, under epitaxial growth
conditions, the solubility of both substitutional and interstitial Mn are
strongly enhanced over what is possible under bulk growth conditions. The high
concentration of Mn attained under epitaxial growth of p-type material opens
the possibility of Mn atoms forming small clusters. We consider various types
of clusters, including the Coulomb-stabilized clusters involving two Mn
and one Mn. While isolated Mn are hole killers (donors), and therefore
destroy ferromagnetism,complexes such as Mn-Mn-Mn) are found
to be more stable than complexes involving Mn-Mn-Mn. The
former complexes exhibit partial or total quenching of holes, yet Mn in
these complexes provide a channel for a ferromagnetic arrangement of the spins
on the two Mn within the complex. This suggests that ferromagnetism in
Mn doped GaAs arises both from holes due to isolated Mn as well as from
strongly Coulomb stabilized Mn-Mn-Mn clusters.Comment: 7 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
Coulomb excitation of 73Ga
The B(E2; Ii -> If) values for transitions in 71Ga and 73Ga were deduced from
a Coulomb excitation experiment at the safe energy of 2.95 MeV/nucleon using
post-accelerated beams of 71,73Ga at the REX-ISOLDE on-line isotope mass
separator facility. The emitted gamma rays were detected by the
MINIBALL-detector array and B(E2; Ii->If) values were obtained from the yields
normalized to the known strength of the 2+ -> 0+ transition in the 120Sn
target. The comparison of these new results with the data of less neutron-rich
gallium isotopes shows a shift of the E2 collectivity towards lower excitation
energy when adding neutrons beyond N = 40. This supports conclusions from
previous studies of the gallium isotopes which indicated a structural change in
this isotopical chain between N = 40 and N = 42. Combined with recent
measurements from collinear laser spectroscopy showing a 1/2- spin and parity
for the ground state, the extracted results revealed evidence for a 1/2-; 3/2-
doublet near the ground state in 73 31Ga42 differing by at most 0.8 keV in
energy
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