First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems
The thermodynamic stability/metastability/instability of an alloy system with respect to short- and long-wavelength (ordering and clustering) concentration fluctuations has been studied using the free energy models viz. the ‘static concentration wave’ model and the ‘cluster variation method’. The input to these statistical mechanics based models, viz. the effective cluster interactions, have been provided by using first-principles ‘tight-binding linear muffin-tin orbital’ method in conjunction with (a) the ‘inversion method’ and (b) the ‘augmented space recursion — orbital peeling’ technique. The above methodology has been employed to study the precipitation of δ’ — Al3Li phase from the disordered Al-Li alloys and also to study the ordering reactions in Ni-Mo alloys which involves a number of fcc-based ordered superstructures competing for precipitation.
KeywordsEntropy Lithium Ni3Mo Mellon Starke
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