Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion

Ordinary materials can transform into novel phases at extraordinary high pressure and temperature. The recently developed method of ultrashort laser-induced confined microexplosions initiates a non-equilibrium disordered plasma state. Ultra-high quenching rates overcome kinetic barriers to the formation of new metastable phases, which are preserved in the surrounding pristine crystal for subsequent exploitation. Here we demonstrate that confined microexplosions in silicon produce several metastable end phases. Comparison with an ab initio random structure search reveals six energetically competitive potential phases, four tetragonal and two monoclinic structures. We show the presence of bt8 and st12, which have been predicted theoretically previously, but have not been observed in nature or in laboratory experiments. In addition, the presence of the as yet unidentified silicon phase, Si-VIII and two of our other predicted tetragonal phases are highly likely within laser-affected zones. These findings may pave the way for new materials with novel and exotic properties

Draft Genome Sequence of Highly Nematicidal Bacillus thuringiensis DB27

Here, we report the genome sequence of nematicidal Bacillus thuringiensis DB27, which provides first insights into the genetic determinants of its pathogenicity to nematodes. The genome consists of a 5.7-Mb chromosome and seven plasmids, three of which contain genes encoding nematicidal proteins

An efficient k.p method for calculation of total energy and electronic density of states

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

RADIOCARBON AND STABLE ISOTOPE EVIDENCE OF DIETARY CHANGE FROM THE MESOLITHIC TO THE MIDDLE AGES IN THE IRON GATES: NEW RESULTS FROM LEPENSKI VIR

This is the published version, also available here: https://journals.uair.arizona.edu/index.php/radiocarbon/article/view/4269.A previous radiocarbon dating and stable isotope study of directly associated ungulate and human bone samples from Late Mesolithic burials at Schela Cladovei in Romania established that there is a freshwater reservoir effect of approximately 500 yr in the Iron Gates reach of the Danube River valley in southeast Europe. Using the d15N values as an indicator of the percentage of freshwater protein in the human diet, the 14C data for 24 skeletons from the site of Lepenski Vir were corrected for this reservoir effect. The results of the paired 14C and stable isotope measurements provide evidence of substantial dietary change over the period from about 9000 BP to about 300 BP. The data from the Early Mesolithic to the Chalcolithic are consistent with a 2-component dietary system, where the linear plot of isotopic values reflects mixing between the 2 end-members to differing degrees. Typically, the individuals of Mesolithic age have much heavier d15N signals and slightly heavier d13C, while individuals of Early Neolithic and Chalcolithic age have lighter d15N and d13C values. Contrary to our earlier suggestion, there is no evidence of a substantial population that had a transitional diet midway between those that were characteristic of the Mesolithic and Neolithic. However, several individuals with Final Mesolithic 14C ages show d15N and d13C values that are similar to the Neolithic dietary pattern. Provisionally, these are interpreted either as incomers who originated in early farming communities outside the Iron Gates region or as indigenous individuals representing the earliest Neolithic of the Iron Gates. The results from Roman and Medieval age burials show a deviation from the linear function, suggesting the presence of a new major dietary component containing isotopically heavier carbon. This is interpreted as a consequence of the introduction of millet into the human food chain

Anomalous Aharonov--Bohm gap oscillations in carbon nanotubes

The gap oscillations caused by a magnetic flux penetrating a carbon nanotube represent one of the most spectacular observation of the Aharonov-Bohm effect at the nano--scale. Our understanding of this effect is, however, based on the assumption that the electrons are strictly confined on the tube surface, on trajectories that are not modified by curvature effects. Using an ab-initio approach based on Density Functional Theory we show that this assumption fails at the nano-scale inducing important corrections to the physics of the Aharonov-Bohm effect. Curvature effects and electronic density spilled out of the nanotube surface are shown to break the periodicity of the gap oscillations. We predict the key phenomenological features of this anomalous Aharonov-Bohm effect in semi-conductive and metallic tubes and the existence of a large metallic phase in the low flux regime of Multi-walled nanotubes, also suggesting possible experiments to validate our results.Comment: 7 figure

Ab initio Random Structure Searching

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density functional theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT which we call ab initio random structure searching (AIRSS). Applications to discovering structures of solids, point defects, surfaces, and clusters are reviewed. New results for iron clusters on graphene, silicon clusters, polymeric nitrogen, hydrogen-rich lithium hydrides, and boron are presented.Comment: 44 pages, 23 figure

An introduction to crowdsourcing for language and multimedia technology research

Language and multimedia technology research often relies on large manually constructed datasets for training or evaluation of algorithms and systems. Constructing these datasets is often expensive with significant challenges in terms of recruitment of personnel to carry out the work. Crowdsourcing methods using scalable pools of workers available on-demand offers a flexible means of rapid low-cost construction of many of these datasets to support existing research requirements and potentially promote new research initiatives that would otherwise not be possible

Electron spectroscopy of carbon materials: Experiment and theory

We present a comparative spectroscopic study of carbon as graphite, diamond and C60 using C1s K-edge electron energy-loss spectroscopy (EELS), X-ray emission spectroscopy, and theoretical modelling. The first principles calculations of these spectra are obtained in the local density approximation using a self-consistent Gaussian basis pseudo-potential method. Calculated spectra show excellent agreement with experiment and are able to discriminate not only between various carbon hybridisations but also local variation in environment. Core-hole effects on the calculated spectra are also investigated. For the first time, the EEL spectrum of carbyne is calculated

Absolute binding free energies for octa-acids and guests in SAMPL₅

As part of the SAMPL5 blind prediction challenge, we calculate the absolute binding free energies of six guest molecules to an octa-acid (OAH) and to a methylated octa-acid (OAMe). We use the double decoupling method via thermodynamic integration (TI) or Hamiltonian replica exchange in connection with the Bennett acceptance ratio (HREM-BAR). We produce the binding poses either through manual docking or by using GalaxyDock-HG, a docking software developed specifically for this study. The root mean square deviations for our most accurate predictions are 1.4 kcal mol−1 for OAH with TI and 1.9 kcal mol−1 for OAMe with HREM-BAR. Our best results for OAMe were obtained for systems with ionic concentrations corresponding to the ionic strength of the experimental solution. The most problematic system contains a halogenated guest. Our attempt to model the σ-hole of the bromine using a constrained off-site point charge, does not improve results. We use results from molecular dynamics simulations to argue that the distinct binding affinities of this guest to OAH and OAMe are due to a difference in the flexibility of the host. We believe that the results of this extensive analysis of host-guest complexes will help improve the protocol used in predicting binding affinities for larger systems, such as protein-substrate compounds