Real-space descriptions of structural energies in metals

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Two real-space methods for treating structural energetics of transition metals and compounds are described. The first uses a local description of the electronic density of states (DOS) in a tight-binding model to obtain an angular-force method containing up to four-body interaction terms. It is shown that this method yields bond-strengthening effects at surfaces which exceed those obtained by previous many-body potentials. Structural-energy calculations show that for W, several Frank-Kasper phases are only slightly higher in energy than the ground-state bcc structure; this near-degeneracy is driven by the energetic favorability of icosahedral sites. The second method uses a free-electron type approach to generate pair potentials for transition-metal solutes in Al. The calculated potentials have an oscillating form, with a much larger magnitude than those in Al. The potential is applied to complex Al-Mn phases, including the icosahedral quasicrystal. The results indicate that the oscillating pair potentials make a major contribution to stabilizing the complex phases.

Original languageEnglish
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Number of pages10
ISBN (Print)1558991867
StatePublished - 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


ConferenceProceedings of the Materials Research Society Symposium
CityBoston, MA, USA


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