Thermodynamic properties from ab‐initio calculations: New theoretical developments, and applications to various materials systems

Abstract 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 Fe x Co 1– 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. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)