Print Email Facebook Twitter Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys Title Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys Author Zhang, X. Sluiter, M.H.F. Faculty Mechanical, Maritime and Materials Engineering Department Materials Science and Engineering Date 2015-11-23 Abstract Cluster expansions have proven a very useful tool to model thermodynamics and kinetics of substitutional alloys in metallic, ionic, and even covalently bonded systems. Cluster expansions are usually obtained with the structure inversion method in which the energies, or other relevant property, of a set of structures are used to obtain expansion coefficients. The expansion coefficients are multipliers of correlation functions which pertain to clusters of sites on the parent lattice. There are significant practical issues associated with obtaining a cluster expansion, such as selecting which structures and especially which correlation functions are required for an adequate description of the energy. While these issues are significant for binary alloys, they become much more daunting when dealing with multicomponent alloys. Moreover, oftentimes interest is not limited to the energetics of the thermodynamic equilibrium state, but the evolution of quenched alloys with time is just as important. The treatment of diffusion within the context of cluster expansions is then another challenge. The article describes a formal method for utilizing cluster expansions for transition states as occur during vacancy mediated diffusion in substitutional alloys. The methods are illustrated with some applications to the prediction of initial coherent precipitates in Al-Cu and Al-Mg-Si alloys. Subject aluminum alloyscluster expansiondiffusion modelingkineticsmulticomponent alloysthermodynamics To reference this document use: http://resolver.tudelft.nl/uuid:6bc9b1c0-19e9-4b53-8133-d5634800bcf8 Publisher Springer ISSN 1547-7037 Source https://doi.org/10.1007/s11669-015-0427-x Source Journal of Phase Equilibria and Diffusion, 2015 Part of collection Institutional Repository Document type journal article Rights (c) 2015 The Author(s)This article is published with open access at Springerlink.com Files PDF Sluiter_2015.pdf 791.29 KB Close viewer /islandora/object/uuid:6bc9b1c0-19e9-4b53-8133-d5634800bcf8/datastream/OBJ/view