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…
PublishedGuoqiang Liu D. Nguyen-Manh Bang-Gui Liu D. G. Pettifor
The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond s TBB d representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on-site energies due to local c…
PublishedD. A. Pankhurst Z. Yuan D. Nguyen-Manh M.-L. Abel G. Shao J. F. Watts D. G. Pettifor P. Tsakiropoulos
We have investigated the electronic structure of MoSi2, Mo5Si3, Mo3Si, and Mo(Si1−xAlx)2 alloys at a range of x values using a combination of valence-band x-ray photoelectron spectroscopy sVBXPSd and densityfunctional theory. We find good agreement between the experimental spectra and the calculated total densities of states. The observed differe…
Published