Quantum mechanical predictions in intermetallics modelling
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.
KeywordsBond Order Nickel Aluminide Quantum Mechanical Prediction Bond Order Potential Binding Energy Curve
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