Recent advances in fabrication techniques have enabled the development of materials sculpted at the nanoscale (~10 nm). These "nano-materials" could revolutionize thermal management technologies by ...providing novel ways to manipulate energy propagation in solids. Atomistic simulations are critical to forging this revolution, given their ability to describe a system's dynamics on an atom by atom basis. This topical review focuses on nonequilibrium Green's functions (NEGF) simulations to model vibrational energy propagation at the nanoscale. NEGF is an atomistic and purely quantum mechanical approach well-suited to compute thermal transport in spatially varying systems such as "nano-materials." This review presents the NEGF methodology from a top-to-bottom perspective, focusing on the concepts behind the mathematical expressions. We start describing the implementation of NEGF that assumes harmonic interatomic potentials (h-NEGF) and some recent advances that distinguish the transport contributions by different polarizations. This review also discusses the less common implementation of NEGF that includes the anharmonic terms of the potentials (a-NEGF), outlining existing approximations and standing challenges. Our success in tackling these challenges will determine whether we will harness the full potential of NEGF to describe thermal transport from a quantum mechanical standpoint.
Dislocations, one-dimensional lattice imperfections, are common to technologically important materials such as III-V semiconductors, and adversely affect heat dissipation in, for example, ...nitride-based high-power electronic devices. For decades, conventional nonlinear elasticity models have predicted that this thermal resistance is only appreciable when the heat flux is perpendicular to the dislocations. However, this dislocation-induced anisotropic thermal transport has yet to be seen experimentally. Using time-domain thermoreflectance, we measure strong thermal transport anisotropy governed by highly oriented threading dislocation arrays throughout micrometre-thick, single-crystal indium nitride films. We find that the cross-plane thermal conductivity is almost tenfold higher than the in-plane thermal conductivity at 80 K when the dislocation density is ~3 × 10
cm
. This large anisotropy is not predicted by conventional models. With enhanced understanding of dislocation-phonon interactions, our results may allow the tailoring of anisotropic thermal transport with line defects, and could facilitate methods for directed heat dissipation in the thermal management of diverse device applications.
Differential and Integral Calculus - Theory and Cases is a complete textbook designed to cover basic calculus at introductory college and undergraduate levels. Chapters provide information about ...calculus fundamentals and concepts including real numbers, series, functions, limits, continuity, differentiation, antidifferentiation (integration) and sequences. Readers will find a concise and clear study of calculus topics, giving them a solid foundation of mathematical analysis using calculus. The knowledge and concepts presented in this book will equip students with the knowledge to immediately practice the learned calculus theory in practical situations encountered at advanced levels. Key Features: - Complete coverage of basic calculus, including differentiation and integration - Easy to read presentation suitable for students - Information about functions and maps - Case studies and exercises for practical learning, with solutions - References for further reading.
We present ab initio calculations of thermal conductivity of InN with vacancies and substitutional defects using a full solution of the Peierls-Boltzmann transport equation. Our parameter-free ...calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonon-defect scattering rates are computed from a Green's function methodology that is nonperturbative and includes interatomic force constant variance induced near the defects. Restricting calculations to first-order perturbation approaches can overestimate optic phonon scattering rates by nearly three orders of magnitude. On the other hand, neglecting the force variance weakens the scattering rates by about an order of magnitude, mostly in the low-frequency region below 2 THz. This work elucidates important properties of phonon-defect scattering in thermal transport and demonstrates the predictive power of the coupling of Peierls-Boltzmann transport, Green's function methods, and density functional theory.
BAs was predicted to have an unusually high thermal conductivity with a room temperature value of 2000 W m^{-1} K^{-1}, comparable to that of diamond. However, the experimentally measured thermal ...conductivity of BAs single crystals is still lower than this value. To identify the origin of this large inconsistency, we investigate the lattice structure and potential defects in BAs single crystals at the atomic scale using aberration-corrected scanning transmission electron microscopy (STEM). Rather than finding a large concentration of As vacancies (V_{As}), as widely thought to dominate the thermal resistance in BAs, our STEM results show an enhanced intensity of some B columns and a reduced intensity of some As columns, suggesting the presence of antisite defects with As_{B} (As atom on a B site) and B_{As} (B atom on an As site). Additional calculations show that the antisite pair with As_{B} next to B_{As} is preferred energetically among the different types of point defects investigated and confirm that such defects lower the thermal conductivity for BAs. Using a concentration of 1.8(8)% (6.6±3.0×10^{20} cm^{-3} in density) for the antisite pairs estimated from STEM images, the thermal conductivity is estimated to be 65-100 W m^{-1} K^{-1}, in reasonable agreement with our measured value. Our study suggests that As_{B}-B_{As} antisite pairs are the primary lattice defects suppressing thermal conductivity of BAs. Possible approaches are proposed for the growth of high-quality crystals or films with high thermal conductivity. Employing a combination of state-of-the-art synthesis, STEM characterization, theory, and physical insight, this work models a path toward identifying and understanding defect-limited material functionality.
We propose a strategy to potentially best enhance interfacial thermal transport through solid-solid interfaces by adding nano-engineered, exponentially mass-graded intermediate layers. This ...exponential design rule results in a greater enhancement than a linearly mass-graded interface. By combining calculations using non-equilibrium Green's functions (NEGF) and non-equilibrium molecular dynamics (NEMD), we investigated the role of impedance matching and anharmonicity in the enhancement in addition to geometric parameters such as the number of layers and the junction thickness. Our analysis shows that the effect on thermal conductance is dominated by the phonon thermalization through anharmonic effects, while elastic phonon transmission and impedance matching play a secondary role. In the harmonic limit, increasing the number of layers results in greater elastic phonon transmission at each individual boundary, countered by the decrease of available conducting channels. Consequently, conductance initially increases with number of layers due to improved bridging, but quickly saturates. The presence of slight anharmonic effects (at very low temperature, T = 2 K) turns the saturation into a monotonically increasing trend. Anharmonic effects can further facilitate interfacial thermal transport through the thermalization of phonons at moderate temperatures. At high temperature, however, the role of anharmonicity as a facilitator of interfacial thermal transport reverses. Strong anharmonicity introduces significant intrinsic resistance, overruling the enhancement in thermal conduction at the boundaries. It follows that at a particular temperature, there exists a corresponding junction thickness at which thermal conductance is maximized.
The microtubule-associated protein tau has a critical role in Alzheimer disease and related tauopathies. There is accumulating evidence that tau aggregates spread and replicate in a prion-like ...manner, with the uptake of pathological tau seeds causing misfolding and aggregation of monomeric tau in recipient cells. Here we focused on small extracellular vesicles enriched for exosomes that were isolated from the brains of tau transgenic rTg4510 and control mice. We found that these extracellular vesicles contained tau, although the levels were significantly higher in transgenic mice that have a pronounced tau pathology. Tau in the vesicles was differentially phosphorylated, although to a lower degree than in the brain cells from which they were derived. Several phospho-epitopes (AT8, AT100, and AT180) thought to be critical for tau pathology were undetected in extracellular vesicles. Despite this, when assayed with FRET tau biosensor cells, extracellular vesicles derived from transgenic mice were capable of seeding tau aggregation in a threshold-dependent manner. We also observed that the dye used to label extracellular vesicle membranes was still present during nucleation and formation of tau inclusions, suggesting either a role for membranes in the seeding or in the process of degradation. Together, we clearly demonstrate that extracellular vesicles can transmit tau pathology. This indicates a role for extracellular vesicles in the transmission and spreading of tau pathology. The characteristics of tau in extracellular vesicles and the seeding threshold we identified may explain why tau pathology develops very slowly in neurodegenerative diseases such as Alzheimer disease.
The thermal conductance quantum is a fundamental quantity in quantum transport theory. However, two decades after its first reported measurements and calculations for phonons in suspended ...nanostructures, reconciling experiments and theory remains elusive. Our massively parallel calculations of phonon transport in micrometer-sized three-dimensional structures suggest that part of the disagreement between theory and experiment stems from the inadequacy of macroscopic concepts to analyze the data. The computed local temperature distribution in the wave ballistic nonequilibrium regime shows that the spatial placement and dimensions of thermometers, heaters, and supporting microbeams in the suspended structures can noticeably affect the thermal conductance's measured values. In addition, diffusive transport assumptions made in the data analysis may result in measured values that considerably differ from the actual thermal conductance of the structure. These results urge for experimental validation of the suitability of diffusive transport assumptions in measuring devices operating at sub-kelvin temperatures.
To assess disease-modifying therapy (DMT) preferences in a population of patients with multiple sclerosis (MS) and to estimate the association between sociodemographic and clinical factors and these ...preferences.
Preferences for DMTs attributes were measured using a discrete choice experiment. Analysis of preferences was assessed using mixed-logit hierarchical Bayes regression. A multilinear regression was used to evaluate the association between the preferences for each attribute and patients' demographic and clinical characteristics. A Student's
-test or Welch's
-test was used for subgroup comparisons.
A total of 125 patients were included in the final analysis (62.9% female, mean age 44.5 years, 71.5% with relapsing-remitting MS diagnosis). The most important factor for patients was the possibility of suffering from the side effects of the treatment (relative importance RI =50%), followed by a delay in disease progression (RI =19.4%), and route and frequency of administration (RI =14.3%). According to maximum acceptable risk, patients were willing to accept an increase of 3.8% in severity of side effects, for a delay of 1 year in disease progression. Treatment duration was the most prevalent factor affecting preferences, followed by the age of patients, type of MS, level of education, and the type of current treatment. Patients treated orally were significantly more concerned about the route and frequency of administration (
=0.026) than patients on injectable therapy. Naïve patients stated significantly less importance to prevention of relapses (
=0.021) and deterioration of the capacity for performing usual daily life activities (
=0.015). Finally, patients with >5 years since diagnosis were significantly less concerned about preventing disease progression (
=0.021), and more concerned about treatment side effects (
=0.052) than compared with patients with <5 years of MS history.
The most important attribute for MS patients was side effects of DMTs, followed by delay in disability progression. Experience with DMTs and time since MS diagnosis changed patients' preferences. These results give information to adjust new DMT treatment in order to satisfy patients' preferences and therefore, improve adherence to treatment.
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