Atomistic Simulation of Anistropic Crystal Structures at Nanoscale PDF Download

Author: Jia Fu
Publisher: BoD – Books on Demand
ISBN: 1838802010
Category : Computers
Languages : en
Pages : 180

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Book Description
Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.

Author: Akhlesh Lakhtakia
Publisher: SPIE Press
ISBN: 9780819451866
Category : Nanotechnology
Languages : en
Pages : 492

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Book Description
This volume is a researcher's reference handbook to the many aspects of nanometer structures. Although intended as a source for the serious researcher, novices will find a great deal of interesting content. The theories covered include nanostructured thin films, photonic bandgap structures, quantum dots, carbon nanotubes, atomistic techniques, nanomechanics, nanofluidics, and quantum information processing. Modeling and simulation research on these topics have now reached a stage of maturity.

Author: David J. Srolovitz
Publisher: Springer Science & Business Media
ISBN: 1468457039
Category : Technology & Engineering
Languages : en
Pages : 454

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Book Description
This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.

Author: Margrit Hanbücken
Publisher: John Wiley & Sons
ISBN: 3527639551
Category : Technology & Engineering
Languages : en
Pages : 354

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Book Description
Bringing together experts from the various disciplines involved, this first comprehensive overview of the current level of stress engineering on the nanoscale is unique in combining the theoretical fundamentals with simulation methods, model systems and characterization techniques. Essential reading for researchers in microelectronics, optoelectronics, sensing, and photonics.

Author: Carlo Massobrio
Publisher: Springer
ISBN: 3642046509
Category : Technology & Engineering
Languages : en
Pages : 371

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Book Description
Understanding the structural organization of materials at the atomic scale is a lo- standing challenge of condensed matter physics and chemistry. By reducing the size of synthesized systems down to the nanometer, or by constructing them as collection of nanoscale size constitutive units, researchers are faced with the task of going beyond models and interpretations based on bulk behavior. Among the wealth of new materials having in common a “nanoscale” ngerprint, one can encounter systems intrinsically extending to a few nanometers (clusters of various compo- tions), systems featuring at least one spatial dimension not repeated periodically in space and assemblies of nanoscale grains forming extended compounds. For all these cases, there is a compelling need of an atomic-scale information combining knowledge of the topology of the system and of its bonding behavior, based on the electronic structure and its interplay with the atomic con gurations. Recent dev- opments in computer architectures and progresses in available computational power have made possible the practical realization of a paradygma that appeared totally unrealistic at the outset of computer simulations in materials science. This consists inbeing able to parallel (at least inprinciple) any experimental effort by asimulation counterpart, this occurring at the scale most appropriate to complement and enrich the experiment.

Author: Atul Tiwari
Publisher: John Wiley & Sons
ISBN: 1119084490
Category : Technology & Engineering
Languages : en
Pages : 704

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Book Description
Research in the area of nanoindentation has gained significant momentum in recent years, but there are very few books currently available which can educate researchers on the application aspects of this technique in various areas of materials science. Applied Nanoindentation in Advanced Materials addresses this need and is a comprehensive, self-contained reference covering applied aspects of nanoindentation in advanced materials. With contributions from leading researchers in the field, this book is divided into three parts. Part one covers innovations and analysis, and parts two and three examine the application and evaluation of soft and ceramic-like materials respectively. Key features: A one stop solution for scholars and researchers to learn applied aspects of nanoindentation Contains contributions from leading researchers in the field Includes the analysis of key properties that can be studied using the nanoindentation technique Covers recent innovations Includes worked examples Applied Nanoindentation in Advanced Materials is an ideal reference for researchers and practitioners working in the areas of nanotechnology and nanomechanics, and is also a useful source of information for graduate students in mechanical and materials engineering, and chemistry. This book also contains a wealth of information for scientists and engineers interested in mathematical modelling and simulations related to nanoindentation testing and analysis.

Author: Akhlesh Lakhtakia
Publisher:
ISBN:
Category : Technology & Engineering
Languages : en
Pages : 496

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Book Description
Despite some 20 years of research history, nanotechnology is still widely regarded as being at an embryonic stage of development. This text provides guidance on the state of the art to the growing numbers of nanotechnology researchers, helping to shape the contours of both experimental research and theoretical research.

Author: Ronald W. Armstrong
Publisher: MDPI
ISBN: 3036508740
Category : Science
Languages : en
Pages : 322

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Book Description
The present collection of articles focuses on the mechanical strength properties at micro- and nanoscale dimensions of body-centered cubic, face-centered cubic and hexagonal close-packed crystal structures. The advent of micro-pillar test specimens is shown to provide a new dimensional scale for the investigation of crystal deformation properties. The ultra-small dimensional scale at which these properties are measured is shown to approach the atomic-scale level at which model dislocation mechanics descriptions of crystal slip and deformation twinning behaviors are proposed to be operative, including the achievement of atomic force microscopic measurements of dislocation pile-up interactions with crystal grain boundaries or with hard surface coatings. A special advantage of engineering designs made at such small crystal and polycrystalline dimensions is the achievement of an approximate order-of-magnitude increase in mechanical strength levels. Reasonable extrapolation of macro-scale continuum mechanics descriptions of crystal strength properties at micro- to nano-indentation hardness measurements are demonstrated, in addition to reports on persistent slip band observations and fatigue cracking behaviors. High-entropy alloy, superalloy and energetic crystal properties are reported along with descriptions of deformation rate sensitivities, grain boundary structures, nano-cutting, void nucleation/growth micromechanics and micro-composite electrical properties.

Author: Tesia Danielle Janicki
Publisher:
ISBN:
Category :
Languages : en
Pages : 0

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Book Description
Atomistic simulations provide a necessary lens through which to characterize nanoscale phenomena. This dissertation begins with a description of molecular models and the development of aninteratomic potential for benzene which incorporates atomic-level anisotropy. This model was made possible for bulk benzene systems through the implementation of a software plugin for the OpenMM simulation package, which enables custom force expressions with atomic-level anisotropy. This initial discourse on force field development summarizes the types of interatomic potentials used in simulations and avenues for improved accuracy. This knowledge of fundamental force field development is transferrable to developing approaches in modeling inorganic crystallization. Solid-phase epitaxy (SPE) is a crystal growth technique which employs low-temperature annealing conditions to exact kinetic control over the final grown structure. In this dissertation, classical simulations are used to rigorously define the mechanism of epitaxial growth in strontium titanate over patterned substrates. Modeling SPE is challenging from a simulation perspective because long timescales at experimental growth temperature exceed computational feasibility. The enhanced sampling method, metadynamics, is presented here as a viable alternative for probing crystallization mechanisms in super-cooled and viscous systems, for which diffusion is limited. Gaining mechanistic information from metadynamics is dependent on the "goodness" of reaction coordinate. Here, an XRD-based coordinate is used to distinguish not only between the amorphous and crystal structures but also among metastable crystal polymorphs. This dissertation summarizes work which encompasses research spanning molecular models and inorganic crystallization with added commentary on outreach and communication.

Author: Sarhan M. Musa
Publisher: CRC Press
ISBN: 135183259X
Category : Science
Languages : en
Pages : 647

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Book Description
Computational Finite Element Methods in Nanotechnology demonstrates the capabilities of finite element methods in nanotechnology for a range of fields. Bringing together contributions from researchers around the world, it covers key concepts as well as cutting-edge research and applications to inspire new developments and future interdisciplinary research. In particular, it emphasizes the importance of finite element methods (FEMs) for computational tools in the development of efficient nanoscale systems. The book explores a variety of topics, including: A novel FE-based thermo-electrical-mechanical-coupled model to study mechanical stress, temperature, and electric fields in nano- and microelectronics The integration of distributed element, lumped element, and system-level methods for the design, modeling, and simulation of nano- and micro-electromechanical systems (N/MEMS) Challenges in the simulation of nanorobotic systems and macro-dimensions The simulation of structures and processes such as dislocations, growth of epitaxial films, and precipitation Modeling of self-positioning nanostructures, nanocomposites, and carbon nanotubes and their composites Progress in using FEM to analyze the electric field formed in needleless electrospinning How molecular dynamic (MD) simulations can be integrated into the FEM Applications of finite element analysis in nanomaterials and systems used in medicine, dentistry, biotechnology, and other areas The book includes numerous examples and case studies, as well as recent applications of microscale and nanoscale modeling systems with FEMs using COMSOL Multiphysics® and MATLAB®. A one-stop reference for professionals, researchers, and students, this is also an accessible introduction to computational FEMs in nanotechnology for those new to the field.