Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications (Google eBook)

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Springer Science & Business Media, Aug 10, 2007 - Science - 249 pages
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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.
  

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Copyright

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Page 226 - B 2000:62:3099. [30] Denteneer PJH. van Haeringen W. J Phys Condens Matter 1991:3:8777. [31] Rosengaard NM, Skriver HL. Phys Rev B 1993:47:12865. [32] Andersen OK, Jepsen O, Krier G. In: Kumar V, Andersen OK. Mookerjee A, editors. Lectures on methods of electronic structure calculations. Singapore: World Scientific; 1994. p. 63. [33] Vitos L, Skriver HL. Johansson B, Kollar J. Comp Mater Sci 2000;18:24. [34] Soven P. Phys Rev 1967:156:809. [35] Vitos L, Korzhavyi PA, Johansson B. Phys Rev Leu 2002:88:155501(4)....
Page viii - Acknowledgements The Swedish Research Council, the Swedish Foundation for Strategic Research and the Royal Swedish Academy of Sciences are acknowledged for financial support. Part of this work was supported by the research project OTKA T046773 of the Hungarian Scientific Research Fund and by the Hungarian Academy of Science. Other parts of this research were performed when one of the authors (BJ...
Page viii - It is impossible to list all the people who contributed to the present monograph in one form or another, but I cannot fail to give special thanks to some of them.

About the author (2007)

Dr. Levente Vitos is a research fellow at the Research Institute for Solid State Physics and Optics, Budapest and is currently on attachment in Sweden (80% at KTH; 20% at Uppsala). He has published approximately fifty papers in metallurgy and applied quantum mechanics, many of which have appeared in the most prestigious journals in materials and applied physics, including, as the lead author, papers in Nature Materials and Physics Review Letters. 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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