Quantum Mechanical Predictions in Intermetallics Modelling [and Discussion]

Quantum Mechanical Predictions in Intermetallics Modelling [and Discussion]

Materials modelling involves research that spans the very broad spectrum of length scales from quantum mechanical calculations at the angstrom level all the way through to finite-element or finite-difference modelling at the continuum level. This paper reviews the role that quantum mechanics plays i...

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Veröffentlicht in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 1995-06, Vol.351 (1697), p.529-542
Hauptverfasser: Manh, D. Nguyen, Bratkovsky, A. M., Pettifor, D. G., Westwood, A. R. C., Kumar, K. S., Cahn, R. W.
Format: Artikel
Sprache:eng
Schlagworte:
Aluminides
Atoms
Binding energy
Electrons
Ground state
Intermetallics
Metastable atoms
Modeling
Quantum mechanics
Transition metals
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Beschreibung
Zusammenfassung:Materials modelling involves research that spans the very broad spectrum of length scales from quantum mechanical calculations at the angstrom level all the way through to finite-element or finite-difference modelling at the continuum level. This paper reviews the role that quantum mechanics plays in the modelling hierarchy with particular reference to the titanium and nickel aluminides.
ISSN:1364-503X
0962-8428
1471-2962
2054-0299
DOI:10.1098/rsta.1995.0051