The Energetics of Ordered Intermetallic Alloys (of the Transition Metals)
Theory and experiment are both useful in the development of new scientifically interesting and technologically relevent materials. On the theory front, one would like to predict the occurrence of stable and metastable phases as well as gaining insights into the chemical bonding which underlies the phase formation. In addition, one would like to explore the mechanical, electronic, optical and other properties of the phases in question. One of the first steps in doing this is to explore the atomically ordered phases and it will be the ordered transition metal alloys which will be of concern of this chapter.
KeywordsAtomic Sphere Band Calculation Band Theory Gradient Correction Band Filling
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