| Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications 2007 Edition Contributor(s): Vitos, Levente (Author) |
|
 |
ISBN: 1846289505 ISBN-13: 9781846289507 Publisher: Springer OUR PRICE: $161.49 Product Type: Hardcover - Other Formats Published: August 2007 Annotation: 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. |
| Additional Information |
| BISAC Categories: - Technology & Engineering | Materials Science - General - Science | Physics - Quantum Theory |
| Dewey: 530.12 |
| Series: Engineering Materials and Processes |
| Physical Information: 0.79" H x 6.41" W x 9.43" (1.22 lbs) 237 pages |
| Descriptions, Reviews, Etc. |
| Publisher Description: Forcenturies, composersandmusicianssuccessfullycomplementedeachother. Composers provided humanity with superb compositions, and musicians have been making attempts to vivify the mysterious staves. Great performances, thosethatmanagedtocreatetheexpectedorsometimesunexpectedemotions, always captivated the audience and broke fresh ground for new artworks. The present work belongs to the world of "instrumentalists" and ventures upon creating new perspectives within the ?eld of electronic structure of solid materials. We also have our own great "composers", such as Walter Kohn and Ole Krogh Andersen. Kohn established the Density Functional theory, the most elegant and useful formulation of the many electron problem, and for that he deservedly won the highest award within the scienti?c world. - dersen created e?cient tools to solve the basic Density Functional equations for solids. Today, his theories are widely used in computational materials science. In January 1997, Andersen, looking for experts within the ?eld, c- tacted Hans Lomholt Skriver's group in Lyngby, and asked then to vivify his latest tool belonging to the third generation mu?n-tin methods. Since then, many new incarnations of these methods have come to light. This monograph revealsanimplementationofoneoftheoriginalapproaches, namelytheExact Mu?n-Tin Orbitals (EMTO) method. Today theoretical condensed matter physics, besides its fundamental m- sion to facilitate the understanding of the properties of solid materials at the atomic level, also strives to predict useful quantitative and qualitative data for the development of high-performance materials. Computational quantum mechanics brings an increasing demand for new techniques, which make t- oretical investigations more handleable by today's computers. |