Atomistic Simulation of Anistropic Crystal Structures at Nanoscale
Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author: Jia Fu

Publisher: BoD – Books on Demand

Published: 2019-05-10

Total Pages: 180

ISBN-13: 1838802010

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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.

Computer Simulation Using Particles
Computer Simulation Using Particles

Author: R.W Hockney

Publisher: CRC Press

Published: 2021-03-24

Total Pages: 566

ISBN-13: 9781439822050

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Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.

Nanoindentation
Nanoindentation

Author: Anthony C. Fischer-Cripps

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 283

ISBN-13: 1475759436

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This new edition of Nanoindentation includes a dedicated chapter on thin films, new material on dynamic analysis and creep, accounts of recent research, and three new appendices on nonlinear least squares fitting, frequently asked questions, and specifications for a nanoindentation instrument. Nanoindentation Second Edition is intended for those who are entering the field for the first time and to act as a reference for those already conversant with the technique.

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Author: Sumit Sharma

Publisher: Elsevier

Published: 2019-08-09

Total Pages: 368

ISBN-13: 0128169559

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Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Practical Aspects of Computational Chemistry
Practical Aspects of Computational Chemistry

Author: Jerzy Leszczynski

Publisher: Springer Science & Business Media

Published: 2009-10-03

Total Pages: 468

ISBN-13: 9048126878

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"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Continuum Scale Simulation of Engineering Materials
Continuum Scale Simulation of Engineering Materials

Author: Dierk Raabe

Publisher: John Wiley & Sons

Published: 2006-03-06

Total Pages: 885

ISBN-13: 3527604219

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This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.

Crystal Indentation Hardness
Crystal Indentation Hardness

Author: Ronald W. Armstrong

Publisher: MDPI

Published: 2018-07-05

Total Pages: 335

ISBN-13: 3038429678

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This book is a printed edition of the Special Issue "Crystal Indentation Hardness" that was published in Crystals

Crystal Plasticity Finite Element Methods
Crystal Plasticity Finite Element Methods

Author: Franz Roters

Publisher: John Wiley & Sons

Published: 2011-08-04

Total Pages: 188

ISBN-13: 3527642099

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Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.

Recent Advances in Technology Research and Education
Recent Advances in Technology Research and Education

Author: Dumitru Luca

Publisher: Springer

Published: 2017-09-08

Total Pages: 352

ISBN-13: 3319674595

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This book presents selected contributions to the 16th International Conference on Global Research and Education Inter-Academia 2017 hosted by Alexandru Ioan Cuza University of Iași, Romania from 25 to 28 September 2017. It is the third volume in the series, following the editions from 2015 and 2016. Fundamental and applied research in natural sciences have led to crucial developments in the ongoing 4th global industrial revolution, in the course of which information technology has become deeply embedded in industrial management, research and innovation – and just as deeply in education and everyday life. Materials science and nanotechnology, plasma and solid state physics, photonics, electrical and electronic engineering, robotics and metrology, signal processing, e-learning, intelligent and soft computing have long since been central research priorities for the Inter-Academia Community (I-AC) – a body comprising 14 universities and research institutes from Japan and Central/East-European countries that agreed, in 2002, to coordinate their research and education programs so as to better address today’s challenges. The book is intended for use in academic, government, and industrial R&D departments as a reference tool in research and technology education. The 42 peer-reviewed papers were written by more than 119 leading scientists from 14 countries, most of them affiliated to the I-AC.