Temperature dependence of electron-phonon interactions in vanadium

First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. An electronic topological transition (ETT, or Lifshitz transition) occurred near the Γ point with increasing temperature, but the large thermal smearings from the atomic disorder and the Fermi-Dirac distribution reduced the effect of this ETT on the electron-phonon interactions. The phonon dispersions showed thermal stiffening of their Kohn anomalies near the Γ point and of the longitudinal N phonon mode. In general the effects of the ETT were overcome by the thermal smearing of the Fermi surface that reduces the spanning vector densities for anomalous phonon modes

Lattice dynamics of anharmonic solids from first principles

An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher order - potential energy surface at finite temperatures. It is designed to work even for strongly anharmonic systems where the traditional quasiharmonic approximation fails. The accuracy and convergence of the method are controlled in a straightforward way. Excellent agreement of the calculated phonon dispersion relations at finite temperature with experimental results for bcc Li and bcc Zr is demonstrated

Alveolar macrophages and Toll-like receptor 4 mediate ventilated lung ischemia reperfusion injury in mice.

BackgroundIschemia-reperfusion (I-R) injury is a sterile inflammatory process that is commonly associated with diverse clinical situations such as hemorrhage followed by resuscitation, transient embolic events, and organ transplantation. I-R injury can induce lung dysfunction whether the I-R occurs in the lung or in a remote organ. Recently, evidence has emerged that receptors and pathways of the innate immune system are involved in recognizing sterile inflammation and overlap considerably with those involved in the recognition of and response to pathogens.MethodsThe authors used a mouse surgical model of transient unilateral left pulmonary artery occlusion without bronchial involvement to create ventilated lung I-R injury. In addition, they mimicked nutritional I-R injury in vitro by transiently depriving cells of all nutrients.ResultsCompared with sham-operated mice, mice subjected to ventilated lung I-R injury had up-regulated lung expression of inflammatory mediator messenger RNA for interleukin-1β, interleukin-6, and chemokine (C-X-C motif) ligand-1 and -2, paralleled by histologic evidence of lung neutrophil recruitment and increased plasma concentrations of interleukin-1β, interleukin-6, and high-mobility group protein B1 proteins. This inflammatory response to I-R required toll-like receptor-4 (TLR4). In addition, the authors demonstrated in vitro cooperativity and cross-talk between human macrophages and endothelial cells, resulting in augmented inflammatory responses to I-R. Remarkably, the authors found that selective depletion of alveolar macrophages rendered mice resistant to ventilated lung I-R injury.ConclusionsThe data reveal that alveolar macrophages and the pattern recognition receptor toll-like receptor-4 are involved in the generation of the early inflammatory response to lung I-R injury

Katsaus peliteorioihin

Johdannon mukaan matemaattisia menetelmiä käytetään usein päätöksenteon tukena." Sotilaallisissa ja poliittisissa sovellutuksissa vastapuolen reagointi tulee arvioida ja ottaa huomioon jo omaa toimenpidettä suunniteltaessa." Peliteorioiksi kutsutaan kirjoittajan mukaan sellaisia matemaattisia teorioita, jotka pyrkivät auttamaan päätöksenteossa silloin, kun mukana on kaksi tai useampia osapuolia, joiden edut ovat ristiriidassa keskenään. "Peli teorian käsitteistöön ja ajattelutapaan tutustuu parhaiten matriisipelin yhteydessä. Peliteoria alkoi kehittyä toisen maailmansodan aikana juuri matriisipelistä." Johdannon mukaan artikkelissa tarkastellaan ensin verraten pitkään matriisipeliä. "Pääpaino pannaan käsitteiden selvittämiseen ja lähtökohtien arvostelemiseen. Tämä on mahdollista turvautumatta siihen pisimmälle menevää matemaattista koneistoa soveltavaan metodiikkaan, joka on modernin peli teorian alan kirjan lukijaa vastassa jo lähes ensimmäisellä sivulla."Matemaattisen mallinnuksen ja esimerkkien myötä tarkastelussa ovat ensin matriisipelit ja yleistetyt matriisipelit. Tämän jälkeen käsitellään pelejä, joissa pelaajien intressit eivät ole täysin vastakkaiset. yhteistoimintapelejä, monivaiheisia pelejä ja differentiaalipelejä. Loppusanoissaan kirjoittaja muun muassa toteaa, että "Koska sotilaalliset sovellutukset, joita varmasti on runsaasti, pysyvät salaisina, ei peliteorioiden sovellutusten menestyksestä voitane paljoakaan lukea kirjallisuudesta.

Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO2_2

Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000\,K. Inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO$_2$ from 300 to 1373\,K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic to quartic, stabilizing the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of $3d$ electrons of Ti and $2p$ electrons of O atoms. With thermal expansion, the energy variation in this "phonon-tracked hybridization" flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.Comment: 7 pages, 6 figures, supplemental material (3 figures

Dynamic Stabilization of Cubic AuZn

A recently developed temperature-dependent effective potential method is employed to study the martensitic phase transformation in AuZn. This method is based on ab initio molecular dynamics and allows to obtain finite-temperature lattice vibrational properties. We show that the transversal acoustic TA_2[110] mode associated with the phase transition is stabilized at 300 K. Temperature evolution of single-phonon dynamic structure factor at the wave vector q=1/3[1,1,0], associated with phonon softening and Fermi surface nesting, was also studied

Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer to the ferroelectric instability, phonon spectra in PbTe exhibit a more anharmonic character. This behavior is reproduced in first-principles calculations of the temperature-dependent phonon self-energy. Our simulations reveal how the nesting of phonon dispersions induces prominent features in the self-energy, which account for the measured INS spectra and their temperature dependence. We establish that the phase-space for three-phonon scattering processes, rather than just the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optical ferroelectric mode

Atlas Data-Challenge 1 on NorduGrid

The first LHC application ever to be executed in a computational Grid environment is the so-called ATLAS Data-Challenge 1, more specifically, the part assigned to the Scandinavian members of the ATLAS Collaboration. Taking advantage of the NorduGrid testbed and tools, physicists from Denmark, Norway and Sweden were able to participate in the overall exercise starting in July 2002 and continuing through the rest of 2002 and the first part of 2003 using solely the NorduGrid environment. This allowed to distribute input data over a wide area, and rely on the NorduGrid resource discovery mechanism to find an optimal cluster for job submission. During the whole Data-Challenge 1, more than 2 TB of input data was processed and more than 2.5 TB of output data was produced by more than 4750 Grid jobs.Comment: Talk from the 2003 Computing in High Energy Physics and Nuclear Physics (CHEP03), La Jolla, Ca, USA, March 2003, 7 pages, 3 ps figure

Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface

The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev. Lett. 94, 036104 (2005)]. These selection rules tend to conserve the initial spin-triplet character of the free O2 molecule during the molecule's approach to the surface. A new locally-constrained density-functional theory approach gave access to the corresponding potential-energy surface (PES) seen by such an impinging spin-triplet molecule and indicated barriers to dissociation which reduce the sticking probability. Here, we further substantiate this non-adiabatic picture by providing a detailed account of the employed approach. Building on the previous work, we focus in particular on inaccuracies in present-day exchange-correlation functionals. Our analysis shows that small quantitative differences in the spin-triplet constrained PES obtained with different gradient-corrected functionals have a noticeable effect on the lowest kinetic energy part of the resulting sticking curve.Comment: 17 pages including 11 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Reflection thermal diffuse x-ray scattering for quantitative determination of phonon dispersion relations

Synchrotron reflection x-ray thermal diffuse scattering (TDS) measurements, rather than previously reported transmission TDS, are carried out at room temperature and analyzed using a formalism based upon second-order interatomic force constants and long-range Coulomb interactions to obtain quantitative determinations of MgO phonon dispersion relations ℏω_j(q), phonon densities of states g(ℏω), and isochoric temperature-dependent vibrational heat capacities c_v(T). We use MgO as a model system for investigating reflection TDS due to its harmonic behavior as well as its mechanical and dynamic stability. Resulting phonon dispersion relations and densities of states are found to be in good agreement with independent reports from inelastic neutron and x-ray scattering experiments. Temperature-dependent isochoric heat capacities c_v(T), computed within the harmonic approximation from ℏω_j(q) values, increase with temperature from 0.4 × 10^(−4) eV/atom K at 100 K to 1.4 × 10^(−4) eV/atom K at 200 K and 1.9 × 10^(−4) eV/atom K at 300 K, in excellent agreement with isobaric heat capacity values c_p(T) between 4 and 300 K. We anticipate that the experimental approach developed here will be valuable for determining vibrational properties of heteroepitaxial thin films since the use of grazing-incidence (θ≲θ_c, where θ_c is the density-dependent critical angle) allows selective tuning of x-ray penetration depths to ≲10nm