TY - GEN
T1 - Real-space descriptions of structural energies in metals
AU - Carlsson, A. E.
AU - Zou, J.
PY - 1993
Y1 - 1993
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0027152375&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:0027152375
SN - 1558991867
T3 - Materials Research Society Symposium Proceedings
SP - 183
EP - 192
BT - Materials Theory and Modelling
PB - Publ by Materials Research Society
T2 - Proceedings of the Materials Research Society Symposium
Y2 - 30 November 1992 through 3 December 1992
ER -