Quantum mechanical predictions in intermetallics modelling

  • D. Nguyen Manh
  • A. M. Bratkovsky
  • D. G. Pettifor


Materials modelling involves research that spans the very broad spectrum of length scales from quantum mechanical calculations at the A 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.


Bond Order Nickel Aluminide Quantum Mechanical Prediction Bond Order Potential Binding Energy Curve 
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© Springer Science+Business Media Dordrecht 1996

Authors and Affiliations

  • D. Nguyen Manh
  • A. M. Bratkovsky
  • D. G. Pettifor

There are no affiliations available

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