000 03364nam a22004215i 4500
001 978-1-84628-951-4
003 DE-He213
005 20161121231140.0
007 cr nn 008mamaa
008 100301s2007 xxk| s |||| 0|eng d
020 _a9781846289514
_9978-1-84628-951-4
024 7 _a10.1007/978-1-84628-951-4
_2doi
050 4 _aTA404.6
072 7 _aTGMT
_2bicssc
072 7 _aTEC021000
_2bisacsh
082 0 4 _a620.11
_223
100 1 _aVitos, Levente.
_eauthor.
245 1 0 _aComputational Quantum Mechanics for Materials Engineers
_h[electronic resource] :
_bThe EMTO Method and Applications /
_cby Levente Vitos.
264 1 _aLondon :
_bSpringer London,
_c2007.
300 _aXII, 237 p. 92 illus.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aEngineering Materials and Processes,
_x1619-0181
505 0 _aThe Method -- Basics of Electronic Structure Calculations -- Exact Muffin-tin Orbitals Method -- Slope Matrix -- Full Charge Density Technique -- The EMTO-CPA Method -- Applications -- Ground-state Properties -- Ordered Solids -- Binary Alloys -- Iron—chromium—nickel Alloys.
520 _aTraditionally, 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.
650 0 _aMaterials science.
650 1 4 _aMaterials Science.
650 2 4 _aCharacterization and Evaluation of Materials.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9781846289507
830 0 _aEngineering Materials and Processes,
_x1619-0181
856 4 0 _uhttp://dx.doi.org/10.1007/978-1-84628-951-4
912 _aZDB-2-CMS
950 _aChemistry and Materials Science (Springer-11644)
999 _c509293
_d509293