Thermodynamic properties from ab-initio calculations: New theoretical developments, and applications to various materials systems
M. Fähnle, R. Drautz, R. Lechermann, R. Singer, A. Diaz-Ortiz, H. Dosch.
Physica Status Soldi B - Basic Solid State Physics, 242, 1159-1173 , (2005)
The great power of the cluster-expansion method for atomistic simulations of the ground state properties and the thermodynamic properties of multi-component solids is highlighted. In the first part of the paper some recently developed combinations of this method with other atomistic simulation techniques (N-body potentials and cluster functionals) are discussed. In the second part the ab-initio cluster expansion method is used to investigate the ground-state structures for bulk FexCo1-x, the Ni90%-Al(110) surface and for adatom configurations on Mo(112), and the phase diagram for the system Ni-Fe-Al. Finally, an outlook for future applications of this calculational technique is given. (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Keyword(s): INTERMETALLIC COMPOUNDS; MULTICOMPONENT SYSTEMS; STATISTICAL-MECHANICS; STRUCTURAL-PROPERTIES; ALLOYS; EXPANSIONS; DYNAMICS