Lattice stability prediction of elemental tetrahedrally close-packed structures Original Research Article

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 tcp structures through atomic environment types and to assess consistency within the enthalpy data set.