Predicting Phonon Transport in Two-Dimensional Materials Using First-Principles Calculations and the Boltzmann Transport Equation

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ISBN 13 :
Total Pages : 0 pages
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Book Synopsis Predicting Phonon Transport in Two-Dimensional Materials Using First-Principles Calculations and the Boltzmann Transport Equation by : Armin Taheri

Download or read book Predicting Phonon Transport in Two-Dimensional Materials Using First-Principles Calculations and the Boltzmann Transport Equation written by Armin Taheri and published by . This book was released on 2020 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main objective of this thesis is to study phonon thermal transport in two-dimensional (2D) materials using first-principles density functional theory (DFT) calculations and the full solution of the Boltzmann transport equation (BTE). A wide range of 2D materials including graphene, 2D structures of group-VA, and recently emerged NX (X=P, As, Sb) compound monolayers are considered. Special attention is given to a mode-by-mode study of the thermal tunability via strain and functionalization. First, this thesis investigated the sensitivity of the DFT-calculated intrinsic thermal conductivity and phonon properties of 2D materials to the choice of exchange-correlation (XC) and pseudopotential (PP). It was found that the choice of the XC-PP combination results in significant discrepancies among predicted thermal conductivities of graphene at room temperature, in the range of 5442-8677 Wm^(-1)K^(-1). The LDA-NC and PBE-PAW combinations predicted the thermal conductivities in best agreement with available experimental data. This sensitivity analysis was an essential first step towards using DFT to engineer the phonon thermal transport in 2D systems. Next, DFT was used to systematically investigate the strain-dependent lattice thermal conductivity of -arsenene and -phosphorene, 2D monolayers of group-VA. The results showed that the thermal conductivity in both monolayers exhibits an up-and-down behavior when biaxial tensile strain is applied in the range from 0% to 9%. An interplay between phonon group velocities, heat capacities, and relaxation times, is found to be responsible for this behaviour. Finally, this project investigated the thermal conductivity of nitrogen functionalized - NX (X=P, As, Sb) monolayers. The results showed that the room-temperature thermal conductivities of -NP, -NAs, and -NSb are about 1.1, 5.5, and 34.0 times higher than those of their single-element -P, -As, and -Sb monolayers, respectively. The phonon transport analysis revealed that higher phonon group velocities, as well as higher phonon lifetimes were responsible for such an enhancement in the thermal conductivities of - NX compounds compared to single-element group-VA monolayers. Also, it was found that -NP has the minimum thermal conductivity among -NX monolayers, while it has the minimum average atomic mass. This thesis provides valuable insight into phonon physics and thermal transport in novel 2D materials using advanced DFT calculations.

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures

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Publisher : Elsevier
ISBN 13 : 0128184760
Total Pages : 502 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures by : Eui-Hyeok Yang

Download or read book Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures written by Eui-Hyeok Yang and published by Elsevier. This book was released on 2020-06-19 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties. Explains multiscale computational techniques, from atomic to continuum scale, covering different time and length scales Provides fundamental theoretical insights, example problems, sample code and exercise problems Outlines major characterization and synthesis methods for different types of 2D materials

Predicting Phonon Transport in Two-dimensional Materials

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Book Synopsis Predicting Phonon Transport in Two-dimensional Materials by : Carlos Manuel Da Silva Leal

Download or read book Predicting Phonon Transport in Two-dimensional Materials written by Carlos Manuel Da Silva Leal and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last decade, substantial attention has been paid to novel nanostructures based on two-dimensional (2D) materials. Among the hundreds of 2D materials that have been successfully synthesized in recent years, graphene, boron nitride, and molybdenum disulfide are the ones that have been intensively studied. It has been demonstrated that these materials exhibit thermal conductivities significantly higher than those of bulk samples of the same material. However, little is known about the physics of phonons in these materials, especially when tensile strain is applied. Properties of these materials are still not well understood, and modelling approaches are still needed to support engineering design of these novel nanostructures. In this thesis, I use state-of-the-art atomistic simulation techniques in combination with statistical thermodynamics formulations to obtain the phonon properties (lifetime, group velocity, and heat capacity) and thermal conductivities of unstrained and strained samples of graphene, boron nitride, molybdenum disulfide, and also superlattices of graphene and boron nitride. Special emphasis is given to the role of the acoustic phonon modes and the thermal response of these materials to the application of tensile strain. I apply spectral analysis to a set of molecular dynamics trajectories to estimate phonon lifetimes, harmonic lattice dynamics to estimate phonon group velocities, and Bose-Einstein statistics to estimate phonon heat capacities. These phonon properties are used to predict the thermal conductivity by means of a mode-dependent equation from kinetic theory. In the superlattices, I study the variation of the frequency dependence of the phonon properties with the periodicity and interface configuration (zigzag and armchair) for superlattices with period lengths within the coherent regime. The results showed that the thermal conductivity decreases significantly from the shortest period length to the second period length, 13% across the interfaces and 16% along the interfaces. For greater periods, the conductivity across the interfaces continues decreasing at a smaller rate of 11 W/mK per period length increase, driven by changes in the phonon group velocities (coherent effects). In contrast, the conductivity along the interfaces slightly recovers at a rate of 2 W/mK per period, driven by changes in the phonon relaxation times (diffusive effects).

Design of Two-Dimensional Functional Materials and Nanodevices

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Publisher : Frontiers Media SA
ISBN 13 : 288976611X
Total Pages : 146 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Design of Two-Dimensional Functional Materials and Nanodevices by : Guangzhao Wang

Download or read book Design of Two-Dimensional Functional Materials and Nanodevices written by Guangzhao Wang and published by Frontiers Media SA. This book was released on 2022-07-26 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Calculation and Design of Two-dimensional Thermoelectric and Piezoelectric Materials

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Publisher : Frontiers Media SA
ISBN 13 : 2832531636
Total Pages : 114 pages
Book Rating : 4.8/5 (325 download)

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Book Synopsis Calculation and Design of Two-dimensional Thermoelectric and Piezoelectric Materials by : San-Dong Guo

Download or read book Calculation and Design of Two-dimensional Thermoelectric and Piezoelectric Materials written by San-Dong Guo and published by Frontiers Media SA. This book was released on 2023-08-25 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fascinating two-dimensional (2D) materials are being unconsciously applied in various fields from science to engineering, which is benefited from the glamorous physical and chemical properties of mechanics, optics, electronics, and magnetism. The representative 2D thermoelectric/piezoelectric materials can directly convert thermal/mechanical energy into electrical energy, which can resolve the energy issues and avoid further environmental deterioration. The thermoelectric or piezoelectric properties of various 2D materials, such as graphene, hexagonal boron nitride, black phosphorus, transition metal dichalcogenides (TMDs), arsenene, metal carbides and nitrides (MXenes), and so on, have been investigated in detail. Although tremendous progress has been achieved in the past few years, these properties still need to be improved for their practical application by designing new 2D materials, strain engineering, chemical functionalization, etc. In addition to this, in 2D materials, there are many other novel physical properties, such as magnetism, topology, valley, and so on. The combination of thermoelectricity/piezoelectricity with other unique properties may lead to novel device applications or scientific breakthroughs in new physics. Overall, the emergence of 2D thermoelectric and piezoelectric materials has expanded energy conversion research dramatically. By combing this new device concept with the novel 2D materials, original devices should have potential applications in energy harvesting.

Predicting Phonon Transport in Semiconductor Nanostructures Using Atomistic Calculations and the Boltzmann Transport Equation

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ISBN 13 : 9780494974520
Total Pages : pages
Book Rating : 4.9/5 (745 download)

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Book Synopsis Predicting Phonon Transport in Semiconductor Nanostructures Using Atomistic Calculations and the Boltzmann Transport Equation by : Daniel P. Sellan

Download or read book Predicting Phonon Transport in Semiconductor Nanostructures Using Atomistic Calculations and the Boltzmann Transport Equation written by Daniel P. Sellan and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Thermal Energy

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Publisher : CRC Press
ISBN 13 : 1315305933
Total Pages : 1112 pages
Book Rating : 4.3/5 (153 download)

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Book Synopsis Thermal Energy by : Yatish T. Shah

Download or read book Thermal Energy written by Yatish T. Shah and published by CRC Press. This book was released on 2018-01-12 with total page 1112 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book details sources of thermal energy, methods of capture, and applications. It describes the basics of thermal energy, including measuring thermal energy, laws of thermodynamics that govern its use and transformation, modes of thermal energy, conventional processes, devices and materials, and the methods by which it is transferred. It covers 8 sources of thermal energy: combustion, fusion (solar) fission (nuclear), geothermal, microwave, plasma, waste heat, and thermal energy storage. In each case, the methods of production and capture and its uses are described in detail. It also discusses novel processes and devices used to improve transfer and transformation processes.

Springer Handbook of Inorganic Photochemistry

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Publisher : Springer Nature
ISBN 13 : 3030637131
Total Pages : 1914 pages
Book Rating : 4.0/5 (36 download)

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Book Synopsis Springer Handbook of Inorganic Photochemistry by : Detlef Bahnemann

Download or read book Springer Handbook of Inorganic Photochemistry written by Detlef Bahnemann and published by Springer Nature. This book was released on 2022-06-25 with total page 1914 pages. Available in PDF, EPUB and Kindle. Book excerpt: The handbook comprehensively covers the field of inorganic photochemistry from the fundamentals to the main applications. The first section of the book describes the historical development of inorganic photochemistry, along with the fundamentals related to this multidisciplinary scientific field. The main experimental techniques employed in state-of-art studies are described in detail in the second section followed by a third section including theoretical investigations in the field. In the next three sections, the photophysical and photochemical properties of coordination compounds, supramolecular systems and inorganic semiconductors are summarized by experts on these materials. Finally, the application of photoactive inorganic compounds in key sectors of our society is highlighted. The sections cover applications in bioimaging and sensing, drug delivery and cancer therapy, solar energy conversion to electricity and fuels, organic synthesis, environmental remediation and optoelectronics among others. The chapters provide a concise overview of the main achievements in the recent years and highlight the challenges for future research. This handbook offers a unique compilation for practitioners of inorganic photochemistry in both industry and academia.

Non-Fourier Heat Conduction

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Publisher : Springer Nature
ISBN 13 : 3031259734
Total Pages : 419 pages
Book Rating : 4.0/5 (312 download)

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Book Synopsis Non-Fourier Heat Conduction by : Alexander I. Zhmakin

Download or read book Non-Fourier Heat Conduction written by Alexander I. Zhmakin and published by Springer Nature. This book was released on 2023-07-01 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a broad and well-structured overview of various non-Fourier heat conduction models. The classical Fourier heat conduction model is valid for most macroscopic problems. However, it fails when the wave nature of the heat propagation becomes dominant and memory or non-local spatial effects become significant; e.g., during ultrafast heating, heat transfer at the nanoscale, in granular and porous materials, at extremely high values of the heat flux, or in heat transfer in biological tissues. The book looks at numerous non-Fourier heat conduction models that incorporate time non-locality for materials with memory, such as hereditary materials, including fractional hereditary materials, and/or spatial non-locality, i.e. materials with a non-homogeneous inner structure. Beginning with an introduction to classical transport theory, including phase-lag, phonon, and thermomass models, the book then looks at various aspects of relativistic and quantum transport, including approaches based on the Landauer formalism as well as the Green-Kubo theory of linear response. Featuring an appendix that provides an introduction to methods in fractional calculus, this book is a valuable resource for any researcher interested in theoretical and numerical aspects of complex, non-trivial heat conduction problems.

Phonon Transport at Boundaries and Interfaces in Two-dimensional Materials

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ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (19 download)

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Book Synopsis Phonon Transport at Boundaries and Interfaces in Two-dimensional Materials by : Cameron Foss

Download or read book Phonon Transport at Boundaries and Interfaces in Two-dimensional Materials written by Cameron Foss and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: A typical electronic or photonic device may consist of several materials each one potentially meeting at an interface or terminating with a free-surface boundary. As modern device dimensions reach deeper into the nanoscale regime, interfaces and boundaries become increasingly influential to both electrical and thermal energy transport. While a large majority of the device community focuses on the former, we focus here on the latter issue of thermal transport which is of great importance in implementing nanoscale devices as well as developing solutions for on-chip heat removal and waste heat scavenging. In this document we will discuss how modern performance enhancing techniques (strain, nanostructuring, alloying, etc.) affect thermal transport at boundaries and across interfaces through the avenue of three case studies. We use first-principles Density Functional Perturbation Theory to obtain the phonon spectrum of the materials of interest and then use the dispersion data as input to a phonon Boltzmann Transport model. First, we investigate the combined effects of strain and boundary scattering on the in-plane and cross-plane thermal conductivity of thin-film silicon and germanium. Second, we review a recently developed model for cross-dimensional (2D-3D) phonon transport and apply it to 3D-2D-3D stacked interfaces involving graphene and molybdenum disulfide 2D-layers. Third, we combine relevant models from earlier Chapters to study extrinsic effects, such as line edge roughness and substrate effects, on in-plane and through-plane thermal transport in 1H-phase transition metal dichalcogenide (TMD) alloys. Through these investigations we show that: (1) biaxial strain in Si and Ge thin-films can modulate cross-plane conductivity due to strong boundary scattering, (2) the thermal boundary conductance between 2D-3D materials can be enhanced in the presence of an encapsulating layer, and (3) the thermal conductivity of 1H-phase TMDs can be reduced by an order of magnitude through the combination of nanostructuring, alloying, and substrate effects.

Springer Handbook of Semiconductor Devices

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Publisher : Springer Nature
ISBN 13 : 3030798275
Total Pages : 1680 pages
Book Rating : 4.0/5 (37 download)

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Book Synopsis Springer Handbook of Semiconductor Devices by : Massimo Rudan

Download or read book Springer Handbook of Semiconductor Devices written by Massimo Rudan and published by Springer Nature. This book was released on 2022-11-10 with total page 1680 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Springer Handbook comprehensively covers the topic of semiconductor devices, embracing all aspects from theoretical background to fabrication, modeling, and applications. Nearly 100 leading scientists from industry and academia were selected to write the handbook's chapters, which were conceived for professionals and practitioners, material scientists, physicists and electrical engineers working at universities, industrial R&D, and manufacturers. Starting from the description of the relevant technological aspects and fabrication steps, the handbook proceeds with a section fully devoted to the main conventional semiconductor devices like, e.g., bipolar transistors and MOS capacitors and transistors, used in the production of the standard integrated circuits, and the corresponding physical models. In the subsequent chapters, the scaling issues of the semiconductor-device technology are addressed, followed by the description of novel concept-based semiconductor devices. The last section illustrates the numerical simulation methods ranging from the fabrication processes to the device performances. Each chapter is self-contained, and refers to related topics treated in other chapters when necessary, so that the reader interested in a specific subject can easily identify a personal reading path through the vast contents of the handbook.

2D Monoelemental Materials (Xenes) and Related Technologies

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Publisher : CRC Press
ISBN 13 : 1000562824
Total Pages : 195 pages
Book Rating : 4.0/5 (5 download)

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Book Synopsis 2D Monoelemental Materials (Xenes) and Related Technologies by : Zongyu Huang

Download or read book 2D Monoelemental Materials (Xenes) and Related Technologies written by Zongyu Huang and published by CRC Press. This book was released on 2022-04-19 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: Monoelemental 2D materials called Xenes have a graphene-like structure, intra-layer covalent bond, and weak van der Waals forces between layers. Materials composed of different groups of elements have different structures and rich properties, making Xenes materials a potential candidate for the next generation of 2D materials. 2D Monoelemental Materials (Xenes) and Related Technologies: Beyond Graphene describes the structure, properties, and applications of Xenes by classification and section. The first section covers the structure and classification of single-element 2D materials, according to the different main groups of monoelemental materials of different components and includes the properties and applications with detailed description. The second section discusses the structure, properties, and applications of advanced 2D Xenes materials, which are composed of heterogeneous structures, produced by defects, and regulated by the field. Features include: Systematically detailed single element materials according to the main groups of the constituent elements Classification of the most effective and widely studied 2D Xenes materials Expounding upon changes in properties and improvements in applications by different regulation mechanisms Discussion of the significance of 2D single-element materials where structural characteristics are closely combined with different preparation methods and the relevant theoretical properties complement each other with practical applications Aimed at researchers and advanced students in materials science and engineering, this book offers a broad view of current knowledge in the emerging and promising field of 2D monoelemental materials.

Theory and Simulation Methods for Electronic and Phononic Transport in Thermoelectric Materials

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Publisher : Springer Nature
ISBN 13 : 3030386813
Total Pages : 97 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Theory and Simulation Methods for Electronic and Phononic Transport in Thermoelectric Materials by : Neophytos Neophytou

Download or read book Theory and Simulation Methods for Electronic and Phononic Transport in Thermoelectric Materials written by Neophytos Neophytou and published by Springer Nature. This book was released on 2020-03-16 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces readers to state-of-the-art theoretical and simulation techniques for determining transport in complex band structure materials and nanostructured-geometry materials, linking the techniques developed by the electronic transport community to the materials science community. Starting from the semi-classical Boltzmann Transport Equation method for complex band structure materials, then moving on to Monte Carlo and fully quantum mechanical models for nanostructured materials, the book addresses the theory and computational complexities of each method, as well as their advantages and capabilities. Presented in language that is accessible to junior computational scientists, while including enough detail and depth with regards to numerical implementation to tackle modern research problems, it offers a valuable resource for computational scientists and postgraduate researchers whose work involves the theory and simulation of electro-thermal transport in advanced materials.

Elemental Graphene Analogues

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Publisher : Materials Research Forum LLC
ISBN 13 : 1945291311
Total Pages : 385 pages
Book Rating : 4.9/5 (452 download)

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Book Synopsis Elemental Graphene Analogues by : D.J. Fisher

Download or read book Elemental Graphene Analogues written by D.J. Fisher and published by Materials Research Forum LLC. This book was released on 2017-06-01 with total page 385 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the greatest revolutions in materials science in recent years has been the literal renaissance of age-old materials in new and unexpected guises and possessing correspondingly astounding properties. There was once a time, for instance, when textbooks declared that only metals could offer any progress in superconduction. Since then, familiar perovskites – and even humble magnesium boride – have been recognised as being so-called ‘room-temperature’ superconductors. Carbon in particular has benefited from this revolution and has now found application as routinely deposited diamond coatings and as C60 ‘buckyballs’. The most recent innovation has been the discovery and preparation of graphene; single-monolayer carbon having a remarkable strength. This success has naturally led researchers to ask whether other materials might also be prepared in an analogous monolayer form and offer similarly amazing properties. The present monograph summarizes all of the work carried out on such monolayer materials up to the beginning of 2017, with attention being restricted to those, like graphene, being composed of a single element. Most of the work done so far on these ‘elemental graphene analogues’ has been theoretical, but the existing experimental data suggest that they may well become as useful as graphene.

2D Materials for Nanophotonics

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Publisher : Elsevier
ISBN 13 : 0128186593
Total Pages : 413 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis 2D Materials for Nanophotonics by : Young Min Jhon

Download or read book 2D Materials for Nanophotonics written by Young Min Jhon and published by Elsevier. This book was released on 2020-11-29 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: 2D Materials for Nanophotonics presents a detailed overview of the applications of 2D materials for nanophotonics, covering the photonic properties of a range of 2D materials including graphene, 2D phosphorene and MXenes, and discussing applications in lighting and energy storage. This comprehensive reference is ideal for readers seeking a detailed and critical analysis of how 2D materials are being used for a range of photonic and optical applications. Outlines the major photonic properties in a variety of 2D materials Demonstrates major applications in lighting and energy storage Explores the challenges of using 2D materials in photonics

The Physics of Phonons

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Publisher : Routledge
ISBN 13 : 1351409557
Total Pages : 438 pages
Book Rating : 4.3/5 (514 download)

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Book Synopsis The Physics of Phonons by : Gyaneshwar P. Srivastava

Download or read book The Physics of Phonons written by Gyaneshwar P. Srivastava and published by Routledge. This book was released on 2019-07-16 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been few books devoted to the study of phonons, a major area of condensed matter physics. The Physics of Phonons is a comprehensive theoretical discussion of the most important topics, including some topics not previously presented in book form. Although primarily theoretical in approach, the author refers to experimental results wherever possible, ensuring an ideal book for both experimental and theoretical researchers. The author begins with an introduction to crystal symmetry and continues with a discussion of lattice dynamics in the harmonic approximation, including the traditional phenomenological approach and the more recent ab initio approach, detailed for the first time in this book. A discussion of anharmonicity is followed by the theory of lattice thermal conductivity, presented at a level far beyond that available in any other book. The chapter on phonon interactions is likewise more comprehensive than any similar discussion elsewhere. The sections on phonons in superlattices, impure and mixed crystals, quasicrystals, phonon spectroscopy, Kapitza resistance, and quantum evaporation also contain material appearing in book form for the first time. The book is complemented by numerous diagrams that aid understanding and is comprehensively referenced for further study. With its unprecedented wide coverage of the field, The Physics of Phonons will be indispensable to all postgraduates, advanced undergraduates, and researchers working on condensed matter physics.

2D Materials

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Publisher : Academic Press
ISBN 13 : 0128043377
Total Pages : 360 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis 2D Materials by :

Download or read book 2D Materials written by and published by Academic Press. This book was released on 2016-06-24 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: 2D Materials contains the latest information on the current frontier of nanotechnology, the thinnest form of materials to ever occur in nature. A little over 10 years ago, this was a completely unknown area, not thought to exist. However, since then, graphene has been isolated and acclaimed, and a whole other class of atomically thin materials, dominated by surface effects and showing completely unexpected and extraordinary properties has been created. This book is ideal for a variety of readers, including those seeking a high-level overview or a very detailed and critical analysis. No nanotechnologist can currently overlook this new class of materials. Presents one of the first detailed books on this subject of nanotechnology Contains contributions from a great line-up of authoritative contributors that bring together theory and experiments Ideal for a variety of readers, including those seeking a high-level overview or a very detailed and critical analysis