1,237 research outputs found
Fracture of complex metallic alloys: An atomistic study of model systems
Molecular dynamics simulations of crack propagation are performed for two
extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the
structure is determined by clusters of atoms, whereas the model C15 Laves phase
is a simple periodic stacking of a unit cell. The simulations reveal that the
basic building units of the structures also govern their fracture behaviour.
Atoms in the Laves phase play a comparable role to the clusters in the
quasicrystal. Although the latter are not rigid units, they have to be regarded
as significant physical entities.Comment: 6 pages, 4 figures, for associated avi file, see
http://www.itap.physik.uni-stuttgart.de/~frohmut/MOVIES/C15.LJ.011.100.av
A KIM-compliant potfit for fitting sloppy interatomic potentials : application to the EDIP model for silicon
Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results crucially depend on the quality of the potential being used. Force matching is a method aimed at constructing reliable and transferable interatomic potentials by matching the forces computed by the potential as closely as possible, with those obtained from first principles calculations. The potfit program is an implementation of the force-matching method that optimizes the potential parameters using a global minimization algorithm followed by a local minimization polish. We extended potfit in two ways. First, we adapted the code to be compliant with the KIM Application Programming Interface (API) standard (part of the Knowledgebase of Interatomic Models Project). This makes it possible to use potfit to fit many KIM potential models, not just those prebuilt into the potfit code. Second, we incorporated the geodesic Levenberg–Marquardt (LM) minimization algorithm into potfit as a new local minimization algorithm. The extended potfit was tested by generating a training set using the KIM Environment-Dependent Interatomic Potential (EDIP) model for silicon and using potfit to recover the potential parameters from different initial guesses. The results show that EDIP is a “sloppy model” in the sense that its predictions are insensitive to some of its parameters, which makes fitting more difficult. We find that the geodesic LM algorithm is particularly efficient for this case. The extended potfit code is the first step in developing a KIM-based fitting framework for interatomic potentials for bulk and two-dimensional materials. The code is available for download via https://www.potfit.net
Magnetic properties of Gd_xY_{1-x}Fe_2Zn_{20}: dilute, large, moments in a nearly ferromagnetic Fermi liquid
Single crystals of the dilute, rare earth bearing, pseudo-ternary series,
Gd_xY_{1-x}Fe_2Zn_{20} were grown out of Zn-rich solution. Measurements of
magnetization, resistivity and heat capacity on Gd_xY_{1-x}Fe_2Zn_{20} samples
reveal ferromagnetic order of Gd^{3+} local moments across virtually the whole
series (). The magnetic properties of this series, including the
ferromagnetic ordering, the reduced saturated moments at base temperature, the
deviation of the susceptibilities from Curie-Weiss law and the anomalies in the
resistivity, are understood within the frame work of dilute,
moments (Gd^{3+}) embedded in a nearly ferromagnetic Fermi liquid
(YFe_2Zn_{20}). The s-d model is employed to further explain the variation of
with x as well as the temperature dependences of of the
susceptibilities
Surface energy and stability of stress-driven discommensurate surface structures
A method is presented to obtain {\it ab initio} upper and lower bounds to
surface energies of stress-driven discommensurate surface structures, possibly
non-periodic or exhibiting very large unit cells. The instability of the
stressed, commensurate parent of the discommensurate structure sets an upper
bound to its surface energy; a lower bound is defined by the surface energy of
an ideally commensurate but laterally strained hypothetical surface system. The
surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the
energies of the discommensurations are determined within eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through
regular mail) to [email protected]
Регіональні й глобальні наслідки незалежності Косово
У статті розглянуто регіональні й міжнародні аспекти проголошення незалежності Косово. Проаналізовано конфліктні аспекти косовської проблеми у регіональному й глобальному контекстах.В статье рассматриваются региональные и международные аспекты провозглашения независимости Косово. Проанализировано конфликтные аспекты косовской проблемы в региональном и глобальном контекстах.The article presents the regional and international aspects of Kosovo Independents. Special attention is to the conflict of Kosovo in the regional and global context
Orthotopic equine study confirms the pivotal importance of structural reinforcement over the pre-culture of cartilage implants
In articular cartilage (AC), the collagen arcades provide the tissue with its extraordinary mechanical properties. As these structures cannot be restored once damaged, functional restoration of AC defects remains a major challenge. We report that the use of a converged bioprinted, osteochondral implant, based on a gelatin methacryloyl cartilage phase, reinforced with precisely patterned melt electrowritten polycaprolactone micrometer-scale fibers in a zonal fashion, inspired by native collagen architecture, can provide long-term mechanically stable neo-tissue in an orthotopic large animal model. The design of this novel implant was achieved via state-of-the-art converging of extrusion-based ceramic printing, melt electrowriting, and extrusion-based bioprinting. Interestingly, the cell-free implants, used as a control in this study, showed abundant cell ingrowth and similar favorable results as the cell-containing implants. Our findings underscore the hypothesis that mechanical stability is more determining for the successful survival of the implant than the presence of cells and pre-cultured extracellular matrix. This observation is of great translational importance and highlights the aptness of advanced 3D (bio)fabrication technologies for functional tissue restoration in the harsh articular joint mechanical environment.</p
Large Scale Electronic Structure Calculations with Multigrid Acceleration
We have developed a set of techniques for performing large scale ab initio
calculations using multigrid accelerations and a real-space grid as a basis.
The multigrid methods permit efficient calculations on ill-conditioned systems
with long length scales or high energy cutoffs. The technique has been applied
to systems containing up to 100 atoms, including a highly elongated diamond
cell, an isolated C molecule, and a 32-atom cell of GaN with the Ga
d-states in valence. The method is well suited for implementation on both
vector and massively parallel architectures.Comment: 4 pages, 1 postscript figur
Supercell technique for total-energy calculations of finite charged and polar systems
We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction
Within-season changes in habitat use of forest-dwelling boreal bats
Bats utilize forests as roosting sites and feeding areas. However, it has not been documented how bats utilize these habitats in the boreal zone with methods afforded by recent technological advances. Forest structure and management practices can create a variety of three-dimensional habitats for organisms capable of flight, such as bats. Here, we study the presence of boreal bats in a forest forming a mosaic of different age classes, dominant tree species, canopy cover, soil fertility, and other environmental variables, throughout their active season in the summer using passive ultrasound detectors. Our results indicate a preference for mature forest by Eptesicus nilssonii and a pooled set of Myotis bats. Both groups of bats also showed temporal changes in their habitat use regarding forest age. In June and July, both groups occurred more often in mature than young forests, but from August onwards, the difference in occurrence became less evident in Myotis and disappeared completely in E. nilssonii. In addition, E. nilssonii was more often present in forests with low canopy cover, and its occurrence shifted from coniferous forests to deciduous forests during the season. The results reflect the within-season dynamics of bat communities and their ability to utilize different types of forest as environmental conditions change. Yet, the results most importantly emphasize the importance of mature forests to bat diversity and the need to conserve such environments in the boreal zone.Peer reviewe
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