@inproceedings{167f4034446d4c8e9f01183c6bd0d325,
title = "Real-space descriptions of structural energies in metals",
abstract = "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.",
author = "Carlsson, {A. E.} and J. Zou",
year = "1993",
language = "English",
isbn = "1558991867",
series = "Materials Research Society Symposium Proceedings",
publisher = "Publ by Materials Research Society",
pages = "183--192",
booktitle = "Materials Theory and Modelling",
note = "null ; Conference date: 30-11-1992 Through 03-12-1992",
}