Ab initio vibrational free energies including anharmonicity for multicomponent alloys

A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of thermodynamic integration and a machine-learning potential. We demonstrate the performance of the approach by computing the anharmonic free energy of the prototypical five-component VNbMoTaW refractory high entropy alloy

Assessing carbon dioxide emission reduction potentials of improved manufacturing processes using multiregional input output frameworks

Evaluating innovative process technologies has become highly important within the last decades. As standard tools different Life Cycle Assessment methods have been established, which are continuously improved. While those are designed for evaluating single processes they run into difficulties when it comes to assessing environmental impacts of process innovations at macroeconomic level. In this paper we develop a multi-step evaluation framework building on multi regional input–output data that allows estimating macroeconomic impacts of new process technologies, considering the network characteristics of the global economy. Our procedure is as follows: i) we measure differences in material usage of process alternatives, ii) we identify where the standard processes are located within economic networks and virtually replace those by innovative process technologies, iii) we account for changes within economic systems and evaluate impacts on emissions. Within this paper we exemplarily apply the methodology to two recently developed innovative technologies: longitudinal large diameter steel pipe welding and turning of high-temperature resistant materials. While we find the macroeconomic impacts of very specific process innovations to be small, its conclusions can significantly differ from traditional process based approaches. Furthermore, information gained from the methodology provides relevant additional insights for decision makers extending the picture gained from traditional process life cycle assessment.DFG, SFB 1026, Sustainable Manufacturing - Globale Wertschöpfung nachhaltig gestalte

The First Measurement of Spectral Lines in a Short-Period Star Bound to the Galaxy's Central Black Hole: A Paradox of Youth

We have obtained the first detection of spectral absorption lines in one of the high-velocity stars in the vicinity of the Galaxy's central supermassive black hole. Both Brgamma (2.1661 micron) and He I (2.1126 micron) are seen in absorption in S0-2 with equivalent widths (2.8+-0.3 Ang & 1.7+-0.4 Ang) and an inferred stellar rotational velocity (220+-40 km/s) that are consistent with that of an O8-B0 dwarf, which suggests that it is a massive (~15 Msun), young (<10 Myr) main sequence star. This presents a major challenge to star formation theories, given the strong tidal forces that prevail over all distances reached by S0-2 in its current orbit (130 - 1900 AU) and the difficulty in migrating this star inward during its lifetime from further out where tidal forces should no longer preclude star formation. The radial velocity measurements (-510+-40 km/s) and our reported proper motions for S0-2 strongly constrain its orbit, providing a direct measure of the black hole mass of 4.1(+-0.6)x10^6(Ro/8kpc)^3 Msun. The Keplerian orbit parameters have uncertainities that are reduced by a factor of 2-3 compared to previously reported values and include, for the first time, an independent solution for the dynamical center; this location, while consistent with the nominal infrared position of Sgr A*, is localized to a factor of 5 more precisely (+-2 milli-arcsec). Furthermore, the ambiguity in the inclination of the orbit is resolved with the addition of the radial velocity measurement, indicating that the star is behind the black hole at the time of closest approach and counter-revolving against the Galaxy. With further radial velocity measurements in the next few years, the orbit of S0-2 will provide the most robust estimate of the distance to the Galactic Center.Comment: 14 pages, Latex, Accepted for Publication in ApJ Letter

Coronal hole boundaries at small scales: III. EIS and SUMER views

We report on the plasma properties of small-scale transient events identified in the quiet Sun, coronal holes and their boundaries. We use spectroscopic co-observations from SUMER/SoHO and EIS/Hinode combined with high cadence imaging data from XRT/Hinode. We measure Doppler shifts using single and multiple Gauss fits of transition region and coronal lines as well as electron densities and temperatures. We combine co-temporal imaging and spectroscopy to separate brightening expansions from plasma flows. The transient brightening events in coronal holes and their boundaries were found to be very dynamical producing high density outflows at large speeds. Most of these events represent X-ray jets from pre-existing or newly emerging coronal bright points at X-ray temperatures. The average electron density of the jets is logNe ~ 8.76 cm^-3 while in the flaring site it is logNe ~ 9.51 cm^-3. The jet temperatures reach a maximum of 2.5 MK but in the majority of the cases the temperatures do not exceed 1.6 MK. The footpoints of jets have temperatures of a maximum of 2.5 MK though in a single event scanned a minute after the flaring the measured temperature was 12 MK. The jets are produced by multiple microflaring in the transition region and corona. Chromospheric emission was only detected in their footpoints and was only associated with downflows. The Doppler shift measurements in the quiet Sun transient brightenings confirmed that these events do not produce jet-like phenomena. The plasma flows in these phenomena remain trapped in closed loops.Comment: 16 pages, accepted for publication in A&

Novel diffusion mechanism on the GaAs(001) surface: the role of adatom-dimer interaction

Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by different adatom-surface dimer interaction. Both affect in a novel way the adatom migration: in one channel the diffusing adatom jumps across the surface dimers and leaves the dimer bonds intact, in the other one the surface dimer bonds are broken. The two channels are taken into account to derive effective adatom diffusion barriers. From the diffusion barriers we conclude a strong diffusion anisotropy for both Al and Ga adatoms with the direction of fastest diffusion parallel to the surface dimers. In agreement with experimental observations we find higher diffusion barriers for Al than for Ga.Comment: 4 pages, 2 figures, Phys. Rev. Lett. 79 (1997). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

VARDA (VARved sediments DAtabase) – providing and connecting proxy data from annually laminated lake sediments

Varved lake sediments provide long climatic records with high temporal resolution and low associated age uncertainty. Robust and detailed comparison of well-dated and annually laminated sediment records is crucial for reconstructing abrupt and regionally time-transgressive changes as well as validation of spatial and temporal trajectories of past climatic changes. The VARved sediments DAtabase (VARDA) presented here is the first data compilation for varve chronologies and associated palaeoclimatic proxy records. The current version 1.0 allows detailed comparison of published varve records from 95 lakes. VARDA is freely accessible and was created to assess outputs from climate models with high-resolution terrestrial palaeoclimatic proxies. VARDA additionally provides a technical environment that enables to explore the database of varved lake sediments using a connected data-model and can generate a state-of-the-art graphic representation of multi-site comparison. This allows to reassess existing chronologies and tephra events to synchronize and compare even distant varved lake records. Furthermore, the present version of VARDA permits to explore varve thickness data. In this paper, we report in detail on the data mining and compilation strategies for the identification of varved lakes and assimilation of high-resolution chronologies as well as the technical infrastructure of the database. Additional paleoclimate proxy data will be provided in forthcoming updates. The VARDA graph-database and user interface can be accessed online at https://varve.gfz-potsdam.de, all datasets of version 1.0 are available at http://doi.org/10.5880/GFZ.4.3.2019.003 (Ramisch et al., 2019)

Modelling Galaxy and AGN Evolution in the IR: Black Hole Accretion versus Star-Formation Activity

We present a new backward evolution model for galaxies and AGNs in the infrared (IR). What is new in this model is the separate study of the evolutionary properties of the different IR populations (i.e. spiral galaxies, starburst galaxies, low-luminosity AGNs, "unobscured" type 1 AGNs and "obscured" type 2 AGNs) defined through a detailed analysis of the spectral energy distributions (SEDs) of large samples of IR selected sources. The evolutionary parameters have been constrained by means of all the available observables from surveys in the mid- and far-IR (source counts, redshift and luminosity distributions, luminosity functions). By decomposing the SEDs representative of the three AGN classes into three distinct components (a stellar component emitting most of its power in the optical/near-IR, an AGN component due to hot dust heated by the central black hole peaking in the mid-IR, and a starburst component dominating the far-IR spectrum) we have disentangled the AGN contribution to the monochromatic and total IR luminosity emitted by the different populations considered in our model from that due to star-formation activity. We have then obtained an estimate of the total IR luminosity density (and star-formation density - SFD - produced by IR galaxies) and the first ever estimate of the black hole mass accretion density (BHAR) from the IR. The derived evolution of the BHAR is in agreement with estimates from X-rays, though the BHAR values we derive from IR are slightly higher than the X-ray ones. Finally, we have simulated source counts, redshift distributions and SFD and BHAR that we expect to obtain with the future cosmological Surveys in the mid-/far-IR that will be performed with JWST-MIRI and SPICA-SAFARI.Comment: 19 pages, 15 figures, 3 tables. Accepted for publication in MNRA

How close can one approach the Dirac point in graphene experimentally?

The above question is frequently asked by theorists who are interested in graphene as a model system, especially in context of relativistic quantum physics. We offer an experimental answer by describing electron transport in suspended devices with carrier mobilities of several 10^6 cm^2V^-1s^-1 and with the onset of Landau quantization occurring in fields below 5 mT. The observed charge inhomogeneity is as low as \approx10^8 cm^-2, allowing a neutral state with a few charge carriers per entire micron-scale device. Above liquid helium temperatures, the electronic properties of such devices are intrinsic, being governed by thermal excitations only. This yields that the Dirac point can be approached within 1 meV, a limit currently set by the remaining charge inhomogeneity. No sign of an insulating state is observed down to 1 K, which establishes the upper limit on a possible bandgap