Lattice stability prediction of elemental tetrahedrally close-packed structures

The enthalpies at zero Kelvin of metallic elements with several tetrahedrally close-packed (tcp) structures have been computed using electronic density functional theory. A primitive version of a generalized cluster expansion is used to examine the feasibility of predicting ground state structures within the class of tep structures through atomic environment types and to assess consistency within the enthalpy data set. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.