Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications - Rilegato

Vitos, Levente

Rilegato

ISBN 10: 1846289505 ISBN 13: 9781846289507

Casa editrice: Springer Verlag, 2007

Riassunto

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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Informazioni sull?autore

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.

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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.

Dettagli dell?edizione

• Editore: Springer Verlag
• Data di pubblicazione: 2007
• ISBN 10: 1846289505
• ISBN 13: 9781846289507
• Rilegatura: Copertina rigida
• Lingua: Inglese
• Numero edizione: 1
• Numero di pagine: 235
• Contatto del produttore: non disponibile