Showing 1 - 2 of 2 UKAEA Paper Results
2006
D. A. Murdick X. W. Zhou H. N. G. Wadley D. Nguyen-Manh R. Drautz D. G. Pettifor
An analytic, bond-order potential BOP is proposed and parametrized for the gallium arsenide system. The potential addresses primary and secondary bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential …
Published2005
Ralf Drautz Dewey A. Murdick Duc Nguyen-Manh Xiaowang Zhou Haydn N. G. Wadley David G. Pettifor
An analytic interatomic bond-order potential BOP is derived that depends explicitly on the group number of the sp -valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic pote…
Published