Materials Modelling Using Density Functional Theory

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  • Author : Feliciano Giustino
  • Publisher : Oxford University Press (UK)
  • Pages : 286 pages
  • ISBN : 0199662444
  • Rating : /5 from reviews
CLICK HERE TO GET THIS BOOK >>>Materials Modelling Using Density Functional Theory

Download or Read online Materials Modelling Using Density Functional Theory full in PDF, ePub and kindle. this book written by Feliciano Giustino and published by Oxford University Press (UK) which was released on 03 December 2021 with total page 286 pages. We cannot guarantee that Materials Modelling Using Density Functional Theory book is available in the library, click Get Book button and read full online book in your kindle, tablet, IPAD, PC or mobile whenever and wherever You Like. This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using quantum mechanics.

Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher : Oxford University Press (UK)
  • Release : 03 December 2021
GET THIS BOOK Materials Modelling Using Density Functional Theory

This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science

Introduction to Materials Modelling

Introduction to Materials Modelling
  • Author : Zoe Barber
  • Publisher : Maney Pub
  • Release : 03 December 2021
GET THIS BOOK Introduction to Materials Modelling

Introduction to materials modelling describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. It has been based upon the Materials Modelling Masters course given at the Department of Materials Science and Metallurgy, University of Cambridge, UK, which is aimed particularly at graduate students with a background in any of the physical sciences.

Materials Modelling

Materials Modelling
  • Author : English
  • Publisher : CRC Press
  • Release : 26 November 2020
GET THIS BOOK Materials Modelling

In Materials Modelling: From Theory to Technology, a distinguished collection of authors has been assembled to celebrate the 60th birthday of Dr. R. Bullough, FRS and honor his contribution to the subject over the past 40 years. The volume explores subjects that have implications in a wide range of technologies, focusing on how basic research can be applied to real problems in science and engineering. Linking theory and technology, the book progresses from the theoretical background to current and future practical

Multiscale Materials Modelling

Multiscale Materials Modelling
  • Author : Z. X. Guo
  • Publisher : Elsevier
  • Release : 31 May 2007
GET THIS BOOK Multiscale Materials Modelling

Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications. The various chapters cover the spectrum of scales in modelling methodologies, including

Materials Modelling using Density Functional Theory

Materials Modelling using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher : OUP Oxford
  • Release : 15 May 2014
GET THIS BOOK Materials Modelling using Density Functional Theory

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and

Frontiers in Materials Modelling and Design

Frontiers in Materials Modelling and Design
  • Author : Vijay Kumar,Surajit Sengupta,Baldev Raj
  • Publisher : Springer Science & Business Media
  • Release : 06 December 2012
GET THIS BOOK Frontiers in Materials Modelling and Design

It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each

Advanced Materials Modelling for Structures

Advanced Materials Modelling for Structures
  • Author : Holm Altenbach,Serge Kruch
  • Publisher : Springer Science & Business Media
  • Release : 05 February 2013
GET THIS BOOK Advanced Materials Modelling for Structures

This volume presents the major outcome of the IUTAM symposium on “Advanced Materials Modeling for Structures”. It discusses advances in high temperature materials research, and also to provides a discussion the new horizon of this fundamental field of applied mechanics. The topics cover a large domain of research but place a particular emphasis on multiscale approaches at several length scales applied to non linear and heterogeneous materials. Discussions of new approaches are emphasised from various related disciplines, including metal physics,

Fundamentals of Materials Modelling for Metals Processing Technologies

Fundamentals of Materials Modelling for Metals Processing Technologies
  • Author : Jianguo Lin
  • Publisher : World Scientific Publishing Company
  • Release : 24 March 2015
GET THIS BOOK Fundamentals of Materials Modelling for Metals Processing Technologies

This book provides a comprehensive introduction to the unique theory developed over years of research on materials and process modelling and its application in metal forming technologies. It starts with the introduction of fundamental theories on the mechanics of materials, computational mechanics and the formulation of unified constitutive equations. Particular attention is paid to elastic–plastic formulations for cold metal forming and unified elastic–viscoplastic constitutive equations for warm/hot metals processing. Damage in metal forming and numerical techniques to

Advanced Computational Materials Modeling

Advanced Computational Materials Modeling
  • Author : Miguel Vaz Junior,Eduardo A. de Souza Neto,Pablo A. Munoz-Rojas
  • Publisher : John Wiley & Sons
  • Release : 22 September 2011
GET THIS BOOK Advanced Computational Materials Modeling

With its discussion of strategies for modeling complex materials using new numerical techniques, mainly those based on the finite element method, this monograph covers a range of topics including computational plasticity, multi-scale formulations, optimization and parameter identification, damage mechanics and nonlinear finite elements.

Integral Materials Modeling

Integral Materials Modeling
  • Author : G. Gottstein
  • Publisher : John Wiley & Sons
  • Release : 09 April 2007
GET THIS BOOK Integral Materials Modeling

Adopting a holistic approach to materials simulation, this monograph covers four very important structural materials: aluminum, carbon steels, superalloys, and plastics. Following an introduction to the concept of integral modeling, the book goes on to cover a wide range of production steps and usage, including melt flow and solidification behavior, coating, shaping, thermal treatment, deep drawing, hardness and ductility, damage initiation, and deformation behavior.

Multiscale Materials Modeling

Multiscale Materials Modeling
  • Author : Siegfried Schmauder,Immanuel Schäfer
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release : 22 August 2016
GET THIS BOOK Multiscale Materials Modeling

This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic properties at the device and component level by simulating structures and materials sequentially on atomic, micro- and mesostructural scales. The book covers precipitation strengthening and fracture processes in metallic alloys, materials that exhibit ferroelectric and magnetoelectric properties as well as biological, metal-ceramic and polymer composites. The progress which has been achieved documents the current state of art in multiscale materials modelling (

Uncertainty Quantification in Multiscale Materials Modeling

Uncertainty Quantification in Multiscale Materials Modeling
  • Author : Yan Wang,David L. McDowell
  • Publisher : Woodhead Publishing
  • Release : 10 March 2020
GET THIS BOOK Uncertainty Quantification in Multiscale Materials Modeling

Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the

Proceedings of the 4th World Congress on Integrated Computational Materials Engineering ICME 2017

Proceedings of the 4th World Congress on Integrated Computational Materials Engineering  ICME 2017
  • Author : Paul Mason,Charles R. Fisher,Ryan Glamm,Michele V. Manuel,Georg J. Schmitz,Amarendra K. Singh,Alejandro Strachan
  • Publisher : Springer
  • Release : 27 April 2017
GET THIS BOOK Proceedings of the 4th World Congress on Integrated Computational Materials Engineering ICME 2017

This book represents a collection of papers presented at the 4th World Congress on Integrated Computational Materials Engineering (ICME 2017), a specialty conference organized by The Minerals, Metals & Materials Society (TMS). The contributions offer topics relevant to the global advancement of ICME as an engineering discipline. Topics covered include the following:ICME Success Stories and ApplicationsVerification, Validation, Uncertainty Quantification Issues and Gap AnalysisIntegration Framework and UsageAdditive ManufacturingPhase Field ModelingMicrostructure EvolutionICME Design Tools and ApplicationMechanical Performance Using Multi-Scale Modeling

Computer Simulation of Porous Materials

Computer Simulation of Porous Materials
  • Author : Kim Jelfs
  • Publisher : Royal Society of Chemistry
  • Release : 31 August 2021
GET THIS BOOK Computer Simulation of Porous Materials

Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption, diffusion, mechanical, spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials, from inorganic (zeolites), to organic including porous polymers and porous molecular materials, and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of