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Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications (Engineering Materials and Processes)

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Synopses & Reviews

Publisher Comments:

Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques to establish a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates. The practical success of these approaches to applications in all of these areas are covered in detail. The new EMTO-CPA method is detailed, including its application in alloys to model structural stability and elastic properties of random alloys of arbitrary composition and the effect of alloying elements on elastic stiffnesses stacking fault energies and structural parameters. The EMTO-CPA method makes new approaches to computational alloy design feasible. Computational Quantum Mechanics for Materials Engineers shows how the technique will soon allow materials engineers to become "quantum blacksmiths". Computational Quantum Mechanics for Materials Engineers will interest researchers and postgraduate students in materials science and engineering, solid-state physics and applied quantum mechanics.

Synopsis:

This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

About the Author

Dr Levente Vitos is a research fellow at the Research Institute for Solid State Physics and Optics (SZFKI), Budapest, a guest professor at KTH, Sweden, and a researcher at Uppsala University, Sweden. Dr Vitos is considered a world expert on the application of the LMTO quantum mechanical method and its application in materials systems, and the he is the creator of the new EMTO-CPA method. These methods represent the first useful applications of modern applied quantum mechanics that can be used practically in the industrial world of metallurgy and alloy design to model and create novel materials.

Table of Contents

Basics of Electronic Structure Calculations Exact Muffin-Tin Orbitals Method Slope Matrix Full Charge Density Technique The EMTO-CPA Method Ground State Properties Ordered Solids Binary Alloys Iron-chromium-nickel Alloys

Product Details

ISBN:
9781846289507
Author:
Vitos, Levente
Publisher:
Springer
Subject:
Material Science
Subject:
Quantum Theory
Subject:
Mathematical models
Subject:
Electronic structure
Subject:
Materials Science-General
Subject:
Applied Quantum Mechanics
Subject:
Disordered alloys
Subject:
Metals
Subject:
Oxides
Subject:
Surfaces
Subject:
Characterization and Evaluation of Materials
Copyright:
Edition Description:
2007
Series:
Engineering Materials and Processes
Publication Date:
20070831
Binding:
HARDCOVER
Language:
English
Illustrations:
Y
Pages:
249
Dimensions:
235 x 155 mm 518 gr

Related Subjects

Health and Self-Help » Health and Medicine » Medical Specialties
Science and Mathematics » Chemistry » General
Science and Mathematics » Electricity » General Electronics
Science and Mathematics » Materials Science » General
Science and Mathematics » Physics » Quantum Mechanics
Transportation » Automotive » General

Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications (Engineering Materials and Processes) New Hardcover
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Product details 249 pages Springer - English 9781846289507 Reviews:
"Synopsis" by , This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.
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