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.

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

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
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