First-principles density functional theory calculations are performed to examine five postulated diffusion mechanisms for Ni in NiAl: next-nearest-neighbor (NNN) jumps, the triple defect mechanism, and three variants ...
First-principles density functional theory calculations are performed to examine five postulated diffusion mechanisms for Ni in NiAl: next-nearest-neighbor (NNN) jumps, the triple defect mechanism, and three variants of the six-jump cycle. In contrast to most previous theoretical work, which employed empirical interatomic potentials, we provide a more accurate nonempirical description of the mechanisms. For each pathway, we calculate the activation energy and the pre-exponential factor for the diffusion constant. Although our quantum mechanics calculations are performed at 0 K, we show that it is critical to include the effect of temperature on the pre-exponential factor. We predict that the triple defect mechanism and [110] six-jump cycle both are likely contributors to Ni diffusion in NiAl since their activation energies and pre-exponential factors are in very good agreement with experimental data. Although the activation energy and pre-exponential factor of NNN jumps agree well with experiment, experimental evidence suggests that this is not a dominant contributor to Ni diffusion. Lastly, the activation energies of the [100] bent and straight six-jump cycles are 1 eV higher than the experimental value, allowing us to exclude both [100] cycle mechanisms.
We present bounds on the minimum mean square error (MMSE) of LDPC codes at rates above capacity. One potential application for MMSE estimation involves cooperative communication. A relay following a compress-and-forwa...
详细信息
We present bounds on the minimum mean square error (MMSE) of LDPC codes at rates above capacity. One potential application for MMSE estimation involves cooperative communication. A relay following a compress-and-forward (CF) strategy could first compute an estimate of the transmitted codeword, to reduce the level of noise in the retransmitted signal. Our first bound is based on an analysis of the LDPC belief-propagation decoder. A second bound relies on the relationship between the mutual information and the MMSE, which was discovered by Guo et al. . We compute our bounds for ldquobadrdquo LDPC codes (requiring SNRs that are far above the Shannon limit, for reliable communications to be possible) and show that such codes substantially outperform ldquogoodrdquo codes. This advantage of ldquobadrdquo codes implies an interesting degree of freedom in the design of codes for cooperative communications.
We present a multiscale modeling approach that can simulate multimillion atoms effectively via density-functional theory. The method is based on the framework of the quasicontinuum (QC) approach with orbital-free dens...
We present a multiscale modeling approach that can simulate multimillion atoms effectively via density-functional theory. The method is based on the framework of the quasicontinuum (QC) approach with orbital-free density-functional theory (OFDFT) as its sole energetics formulation. The local QC part is formulated by the Cauchy-Born hypothesis with OFDFT calculations for strain energy and stress. The nonlocal QC part is treated by an OFDFT-based embedding approach, which couples OFDFT nonlocal atoms to local region atoms. The method—QCDFT—is applied to a nanoindentation study of an Al thin film, and the results are compared to a conventional QC approach. The results suggest that QCDFT represents a new direction for the quantum simulation of materials at length scales that are relevant to experiments.
Almost all studies of the densest particle packings consider convex particles. Here, we provide exact constructions for the densest known two-dimensional packings of superdisks whose shapes are defined by |x1|2p+|x2|2...
详细信息
Almost all studies of the densest particle packings consider convex particles. Here, we provide exact constructions for the densest known two-dimensional packings of superdisks whose shapes are defined by |x1|2p+|x2|2p≤1 and thus contain a large family of both convex (p≥0.5) and concave (0
In the first part of this series of two papers, we proposed a theoretical formalism that enables one to model and categorize heterogeneous materials (media) via two-point correlation functions S2 and introduced an eff...
详细信息
In the first part of this series of two papers, we proposed a theoretical formalism that enables one to model and categorize heterogeneous materials (media) via two-point correlation functions S2 and introduced an efficient heterogeneous-medium (re)construction algorithm called the “lattice-point” algorithm. Here we discuss the algorithmic details of the lattice-point procedure and an algorithm modification using surface optimization to further speed up the (re)construction process. The importance of the error tolerance, which indicates to what accuracy the media are (re)constructed, is also emphasized and discussed. We apply the algorithm to generate three-dimensional digitized realizations of a Fontainebleau sandstone and a boron-carbide/aluminum composite from the two-dimensional tomographic images of their slices through the materials. To ascertain whether the information contained in S2 is sufficient to capture the salient structural features, we compute the two-point cluster functions of the media, which are superior signatures of the microstructure because they incorporate topological connectedness information. We also study the reconstruction of a binary laser-speckle pattern in two dimensions, in which the algorithm fails to reproduce the pattern accurately. We conclude that in general reconstructions using S2 only work well for heterogeneous materials with single-scale structures. However, two-point information via S2 is not sufficient to accurately model multiscale random media. Moreover, we construct realizations of hypothetical materials with desired structural characteristics obtained by manipulating their two-point correlation functions.
We show that under tension a classical many-body system with only isotropic pair interactions in a crystalline state can, counterintuitively, have a negative Poisson’s ratio, or auxetic behavior. We derive the condit...
详细信息
We show that under tension a classical many-body system with only isotropic pair interactions in a crystalline state can, counterintuitively, have a negative Poisson’s ratio, or auxetic behavior. We derive the conditions under which the triangular lattice in two dimensions and lattices with cubic symmetry in three dimensions exhibit a negative Poisson’s ratio. In the former case, the simple Lennard-Jones potential can give rise to auxetic behavior. In the latter case, a negative Poisson’s ratio can be exhibited even when the material is constrained to be elastically isotropic.
We show that edge stresses introduce intrinsic ripples in freestanding graphene sheets even in the absence of any thermal effects. Compressive edge stresses along zigzag and armchair edges of the sheet cause out-of-pl...
详细信息
We show that edge stresses introduce intrinsic ripples in freestanding graphene sheets even in the absence of any thermal effects. Compressive edge stresses along zigzag and armchair edges of the sheet cause out-of-plane warping to attain several degenerate mode shapes. Based on elastic plate theory, we identify scaling laws for the amplitude and penetration depth of edge ripples as a function of wavelength. We also demonstrate that edge stresses can lead to twisting and scrolling of nanoribbons as seen in experiments. Our results underscore the importance of accounting for edge stresses in thermal theories and electronic structure calculations for freestanding graphene sheets.
A photonic quasicrystal consists of two or more dielectric materials arranged in a quasiperiodic pattern with noncrystallographic symmetry that has a photonic band gap. We use a novel method to find the pattern with t...
详细信息
A photonic quasicrystal consists of two or more dielectric materials arranged in a quasiperiodic pattern with noncrystallographic symmetry that has a photonic band gap. We use a novel method to find the pattern with the widest TM-polarized gap for two-component materials. Patterns are obtained by computing a finite sum of density waves, assigning regions where the sum exceeds a threshold to a material with one dielectric constant, ϵ1, and all other regions to another, ϵ0. Compared to optimized crystals, optimized quasicrystals have larger gaps at low constrasts ϵ1/ϵ0 and have gaps that are much more isotropic for all contrasts. For high contrasts, optimized hexagonal crystals have the largest gaps.
In this work, multiple radar waveforms are simultaneously transmitted, emitted from different ldquovirtualrdquo antennas. The goal is to process the returns in such a way that the overall ambiguity function is a sum o...
详细信息
ISBN:
(纸本)9781424429400
In this work, multiple radar waveforms are simultaneously transmitted, emitted from different ldquovirtualrdquo antennas. The goal is to process the returns in such a way that the overall ambiguity function is a sum of ambiguity functions better approximating the desired thumbtack shape. A 4times4 example involves two spatially separated antennas with each able to transmit and receive simultaneously on two different polarizations. The 4times4 unitary design dictates the scheduling of the waveforms over the four virtual antennas over four PRIs (pulse repetition intervals), and how the matched filtering of the returns over four PRIs is combined in to achieve both perfect separation (of the superimposed returns) and perfect reconstruction. Perfect reconstruction means the sum of the time-autocorrelations associated with each of the four waveforms is a delta function. Conditions for both perfect separation and perfect reconstruction are developed, and a variety of waveform sets satisfying both are presented.
暂无评论