2,440 research outputs found
Nuclear structure study around Z=28
Yrast levels of Ni, Cu and Zn isotopes for have been
described by state-of-the-art shell model calculations with three recently
available interactions using Ni as a core in the model
space. The results are unsatisfactory viz. large for very neutron rich
nuclei, small B(E2) values in comparison to experimental values. These results
indicate an importance of inclusion of and orbitals
in the model space to reproduce collectivity in this region.Comment: 12 pages, 14 figure
Pourbaix-like phase diagram for lithium manganese spinels in acid
Calculations are performed on the free energies for proton-promoted reactions of the lithium-ion-battery electrode material LiMn_(2)O_4 spinel in acid, as a function of lithium excess and lithium deficiency relative to stoichiometry. In particular, we consider the dissolution reaction proposed by Hunter (J. Solid State Chem., 1981, 39, 142), in which protons react with lithium manganate spinel to form λ-MnO2, Li^+, and Mn^(2+) products. The calculations employ a hybrid method developed in previous work in which first principles total energy calculations are applied for the solid phases and free atom energies, and tabulated ionization and hydration energies for the aqueous species. A correction to the atomic energies, derived from analysis of binary oxide dissolution reactions, improves the accuracy of the results. A Pourbaix-like dissolution/stability phase diagram is constructed from the resultant reaction free energies
The free energy of mechanically unstable phases
Phase diagrams provide âroadmapsâ to the possible states of matter. Their determination
traditionally rests on the assumption that all phases, even unstable ones, have well-defined
free energies under all conditions. However, this assumption is commonly violated in
condensed phases due to mechanical instabilities. This long-standing problem impedes
thermodynamic database development, as pragmatic attempts at solving this problem involve
delicate extrapolations that are highly nonunique and that lack an underlying theoretical
justification. Here we propose an efficient computational solution to this problem that has
a simple interpretation, both as a topological partitioning of atomic configuration space and as
a minimally constrained physical system. Our natural scheme smoothly extends the free
energy of stable phases, without relying on extrapolation, thus enabling a formal assessment
of widely used extrapolation schemes
De vervormde spiegel van de ombudsman: Een onderzoek naar de verzoekers bij de Belgische ombudsman
De jaren negentig kenmerkten zich
in België door een opeenvolging van
politiek-maatschappelijke incidenten
als de zaak-Dutroux, de verkiezingsoverwinningen
van extreem-rechts en
politieke schandalen. Het vertrouwen
in politiek en overheid en de âkloof
met de burgerâ werden druk besproken
door politici en media. Meer dan
dertig jaar na het eerste wetsvoorstel,
gaf deze crisis de doorslag voor de
oprichting van verschillende ombudsdiensten
in België. Iets meer dan tien
jaar na de wet van 22 maart 1995 tot
instelling van het College van de federale
(Belgische) ombudsmannen evalueert
dit artikel de instelling vanuit
het perspectief van de klager (in het
jargon vaak de âverzoekerâ genoemd).
We vragen ons af wie uiteindelijk de
stap naar de ombudsman zet. Houdt
de ombudsman de overheid werkelijk
een spiegel voor van wat er misloopt?
En indien hij dat niet kan, wat
zijn daar dan de gevolgen van voor
ombudsdiensten in het algemeen
Thermodynamic properties of binary HCP solution phases from special quasirandom structures
Three different special quasirandom structures (SQS) of the substitutional
hcp binary random solutions (, 0.5, and 0.75) are
presented. These structures are able to mimic the most important pair and
multi-site correlation functions corresponding to perfectly random hcp
solutions at those compositions. Due to the relatively small size of the
generated structures, they can be used to calculate the properties of random
hcp alloys via first-principles methods. The structures are relaxed in order to
find their lowest energy configurations at each composition. In some cases, it
was found that full relaxation resulted in complete loss of their parental
symmetry as hcp so geometry optimizations in which no local relaxations are
allowed were also performed. In general, the first-principles results for the
seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show
good agreement with both formation enthalpy and lattice parameters measurements
from experiments. It is concluded that the SQS's presented in this work can be
widely used to study the behavior of random hcp solutions.Comment: 15 pages, 8 figure
Free Energies for Acid Attack Reactions of Lithium Cobaltate
The attack of lithium-ion battery cathodes by stray aqueous HF, with resultant dissolution, protonation, and possibly other unintended reactions, can be a significant source of capacity fade. We explore the calculation of reaction free energies of lithium cobaltate in acid by a âhybridâ method, in which solid-phase free energies are calculated from first principles at the generalized gradient approximation + intrasite coulomb interaction (GGA+U) level and tabulated values of ionization potentials and hydration energies are employed for the aqueous species. Analysis of the dissolution of the binary oxides Li2O and CoO suggests that the atomic energies for Co and Li should be shifted from values calculated by first principles to yield accurate reaction free energies within the hybrid method. With the shifted atomic energies, the hybrid method was applied to analyze proton-promoted dissolution and protonation reactions of LiCoO2 in aqueous acid. Reaction free energies for the dissolution reaction, the reaction to form Co3O4 spinel, and the proton-for-lithium exchange reaction are obtained and compared to empirical values. An extension of the present treatment to consider partial reactions is proposed, with a view to investigating interfacial and environmental effects on the dissolution reaction
Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
We report a first-principles theoretical study of hyperfine interactions,
zero-point effects and defect energetics of muonium and hydrogen impurities in
silicon and germanium. The spin-polarized density functional method is used,
with the crystalline orbitals expanded in all-electron Gaussian basis sets. The
behaviour of hydrogen and muonium impurities at both the tetrahedral and
bond-centred sites is investigated within a supercell approximation. To
describe the zero-point motion of the impurities, a double adiabatic
approximation is employed in which the electron, muon/proton and host lattice
degrees of freedom are decoupled. Within this approximation the relaxation of
the atoms of the host lattice may differ for the muon and proton, although in
practice the difference is found to be slight. With the inclusion of zero-point
motion the tetrahedral site is energetically preferred over the bond-centred
site in both silicon and germanium. The hyperfine and superhyperfine
parameters, calculated as averages over the motion of the muon, agree
reasonably well with the available data from muon spin resonance experiments.Comment: 20 pages, including 9 figures. To appear in Phys. Rev.
The current status and future directions of myxoma virus, a master in immune evasion
Myxoma virus (MYXV) gained importance throughout the twentieth century because of the use of the highly virulent Standard Laboratory Strain (SLS) by the Australian government in the attempt to control the feral Australian population of Oryctolagus cuniculus (European rabbit) and the subsequent illegal release of MYXV in Europe. In the European rabbit, MYXV causes a disease with an exceedingly high mortality rate, named myxomatosis, which is passively transmitted by biting arthropod vectors. MYXV still has a great impact on European rabbit populations around the world. In contrast, only a single cutaneous lesion, restricted to the point of inoculation, is seen in its natural long-term host, the South-American Sylvilagus brasiliensis and the North-American S. Bachmani. Apart from being detrimental for European rabbits, however, MYXV has also become of interest in human medicine in the last two decades for two reasons. Firstly, due to the strong immune suppressing effects of certain MYXV proteins, several secreted virus-encoded immunomodulators (e.g. Serp-1) are being developed to treat systemic inflammatory syndromes such as cardiovascular disease in humans. Secondly, due to the inherent ability of MYXV to infect a broad spectrum of human cancer cells, the live virus is also being developed as an oncolytic virotherapeutic to treat human cancer. In this review, an update will be given on the current status of MYXV in rabbits as well as its potential in human medicine in the twenty-first century
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