D. Nguyen-Manh A. P. Horsfield S. L. Dudarev
We present an investigation of systematic trends for the self-interstitial atom SIA defect behavior in body-centered cubic bcc transition metals using density-functional calculations. In all the nonmagnetic bcc metals the most stable SIA defect configuration has the 111 symmetry. Metals in group 5B of the periodic table V, Nb, Ta have significantly…
PublishedC. Lang D. J. H. Cockayne D. Nguyen-Manh
Atomistic simulations combining a Monte Carlo algorithm and molecular static relaxations were carried out to predict the alloying profile in pyramid and dome shaped Ge(Si)/Si(001) islands. The results show that the composition profile is dominated by the surface segregation of Ge and segregation of Si to the substrate island interface. Within the i…
PublishedRalf 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