Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. I. Theory

1992 ◽  
Vol 45 (1) ◽  
pp. 115-127 ◽  
Author(s):  
Ch. Hausleitner ◽  
J. Hafner
Keyword(s):  
Transition Metal ◽  
Free Electron ◽  
Tight Binding ◽  
Metal Alloys ◽  
Transition Metal Alloys

A Tight-Binding-Bond Approach to Interatomic Forces in Disordered Transition Metal Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
A. Pasturel
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Aluminium Alloys ◽  
Bond Order ◽  
Tight Binding ◽  
Bethe Lattice ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Dynamics Simulations ◽  
Disordered Alloy

ABSTRACTA tight-binding-bond approach to interatomic forces in disordered transition metal-Aluminium alloys is presented. The bond-order is calculated on a Bethe lattice reference system, well adapted to topologically disordered alloy. It is shown that the bond-order depends strongly on the strength of the pd hybridization in the AB alloy, leading to non additive potentials with a strong preference for the formation of pair of unlike atoms and short bond-distances in the A-B pairs. This is illustrated by studying the structural properties of liquid Al80Ni20 and Al80Mn20 alloys using molecular dynamics simulations and by comparing our results with the available experimental ones.

Tight-binding simulation of transition-metal alloys

2011 ◽  
Vol 23 (27) ◽  
pp. 276004 ◽  
Author(s):  
Eunan J McEniry ◽  
Georg K H Madsen ◽  
John F Drain ◽  
Ralf Drautz
Keyword(s):  
Transition Metal ◽  
Tight Binding ◽  
Metal Alloys ◽  
Transition Metal Alloys

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys
Sign in / Sign up

Export Citation Format

Share Document