Local Volume Effects in the Generalized Pseudopotential Theory

The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion interactions in simple and transition metals. Whilst successful in determining bulk properties, in central force metals the GPT fails to describe crystal defects for which there is a significant local volume change. A previous paper [PhysRevLett.66.3036 (1991)] found that by allowing the GPT total energy to depend upon some spatially-averaged local electron density, the energetics of vacancies and surfaces could be calculated within experimental ranges. In this paper, we develop the formalism further by explicitly calculating the forces and stress tensor associated with this total energy. We call this scheme the adaptive GPT (aGPT) and it is capable of both molecular dynamics and molecular statics. We apply the aGPT to vacancy formation and divacancy binding in hcp Mg and also calculate the local electron density corrections to the bulk elastic constants and phonon dispersion for which there is refinement over the baseline GPT treatment.Comment: 11 pages, 6 figure

Transition-metal interactions in aluminum-rich intermetallics

The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems treated at the pair-potential level, one practical limitation is a transition-metal over-binding that creates an unrealistic TM-TM attraction at short separations in the absence of balancing many-body contributions. Even with this limitation, the GPT pair potentials have been used effectively in total-energy calculations for Al-TM systems with TM atoms at separations greater than 4 AA. An additional potential term may be added for systems with shorter TM atom separations, formally folding repulsive contributions of the three- and higher-body interactions into the pair potentials, resulting in structure-dependent TM-TM potentials. Towards this end, we have performed numerical ab-initio total-energy calculations using VASP (Vienna Ab Initio Simulation Package) for an Al-Co-Ni compound in a particular quasicrystalline approximant structure. The results allow us to fit a short-ranged, many-body correction of the form a(r_0/r)^{b} to the GPT pair potentials for Co-Co, Co-Ni, and Ni-Ni interactions.Comment: 18 pages, 5 figures, submitted to PR

High resolution observations of the L1551 bipolar outflow

The nearby dark cloud Lynds 1551 contains one of the closest examples of a well-collimated bipolar molecular outflow. This source has the largest angular size of any known outflow and was the first bipolar outflow to be detected. The outflow originates from a low-luminosity young stellar object, IRS-5. Optical and radio continuum observations show the presence of a highly collimated, ionized stellar wind orginating from close to IRS-5 and aligned with the molecular outflow. However, we have little information on the actual mechanism that generates the stellar wind and collimates it into opposed jets. The Very Large Array (VLA) observations indicate that the winds originate within 10(15) cm of IRS-5, unfortunately at a size scale difficult to resolve. For these reasons, observations of the structure and dynamics of the hypersonic molecular gas may provide valuable information on the origin and evolution of these outflows. In addition, the study of the impact of the outflowing gas on the surrounding molecular material is essential to understand the consequence these outflows have on the evolution and star formation history of the entire cloud. Moriarty-Schieven et al. (1986) obtained a oversampled map of the CO emission of a portion of both the blueshifted and redshifted outflows in LI551 using Five College Radio Astronomy Observatory 14 m telescope. The oversampled maps have been reconstructed to an effective angular resolution of 20 arcsec using a maximum entropy algorithm. A continuation of the study of Moriarty-Schieven et al. is presented. The entire L1551 outflow has now been mapped at 12 arcsec sampling requiring roughly 4000 spectra. This data has been constructed to 20 arcsec resolution to provide the first high resolution picture of the entire L1551 outflow. This new data has shown that the blueshifted lobe is more extended than previously thought and has expanded downstream sufficiently to break out of the dense molecular cloud, but the redshifted outflow is still confined within the molecular cloud. Details of the structure and kinematics of the high velocity gas are used to test the various models of the origin and evolution of outflows

The young stellar population of Lynds 1340. An infrared view

We present results of an infrared study of the molecular cloud Lynds 1340, forming three groups of low and intermediate-mass stars. Our goals are to identify and characterise the young stellar population of the cloud, study the relationships between the properties of the cloud and the emergent stellar groups, and integrate L1340 into the picture of the star-forming activity of our Galactic environment. We selected candidate young stellar objects from the Spitzer and WISE data bases using various published color criteria, and classified them based on the slope of the spectral energy distribution. We identified 170 Class II, 27 Flat SED, and Class 0/I sources. High angular resolution near-infrared observations of the RNO 7 cluster, embedded in L1340, revealed eight new young stars of near-infrared excess. The surface density distribution of young stellar objects shows three groups, associated with the three major molecular clumps of L1340, each consisting of less than 100 members, including both pre-main sequence stars and embedded protostars. New Herbig--Haro objects were identified in the Spitzer images. Our results demonstrate that L1340 is a prolific star-forming region of our Galactic environment in which several specific properties of the intermediate-mass mode of star formation can be studied in detail.Comment: 73 pages, 33 figures, 15 tables. Accepted for publication in ApJ

Detecting Changes in Real-Time Data: A User's Guide to Optimal Detection

The real-time detection of changes in a noisily observed signal is an important problem in applied science and engineering. The study of parametric optimal detection theory began in the 1930s, motivated by applications in production and defence. Today this theory, which aims to minimize a given measure of detection delay under accuracy constraints, finds applications in domains including radar, sonar, seismic activity, global positioning, psychological testing, quality control, communications and power systems engineering. This paper reviews developments in optimal detection theory and sequential analysis, including sequential hypothesis testing and change-point detection, in both Bayesian and classical (non-Bayesian) settings. For clarity of exposition, we work in discrete time and provide a brief discussion of the continuous time setting, including recent developments using stochastic calculus. Different measures of detection delay are presented, together with the corresponding optimal solutions. We emphasize the important role of the signal-to-noise ratio and discuss both the underlying assumptions and some typical applications for each formulation. This article is part of the themed issue ‘Energy management: flexibility, risk and optimization’.</jats:p