Total energies for three types of icosahedral structure units of Al-Cr alloys have been calculated based on the embedded-atom method. The results show that the most stable structure unit is the small icosahedron with a Cr atom at its center, and the hypothetical structures based on the Mackay icosahedron and Bergman rhombic triacontahedron possess higher energies compared with those of the face-centered-cubic-solid solutions and the mechanical mixtures of pure Al and Cr crystals. These results are found to be consistent with experiment.

• Received 9 October 1990

DOI:https://doi.org/10.1103/PhysRevB.43.4648