M. Mrovec D. Nguyen-Manh C. Elsasser P. Gumbsch
We present a magnetic bond-order potential (BOP) that is able to provide a correct description of both directional covalent bonds and magnetic interactions in iron. This potential, based on the tight binding approximation and the Stoner model of itinerant magnetism, forms a direct bridge between the electronicstructure and the atomistic modeling hi…
PublishedM. Yu. Lavrentiev R. Soulairol Chu-Chun Fu D. Nguyen-Manh S. L. Dudarev
Noncollinear configurations of local magnetic moments at Fe/Cr interfaces in Fe-Cr alloys are explored using a combination of density functional theory (DFT) and magnetic cluster expansion (MCE) simulations. We show that magnetic frustration at Fe/Cr interfaces can be partially resolved through the formation of noncollinear magnetic structures, whi…
PublishedM. Muzyk D. Nguyen-Manh K. J. Kurzydlowski N. L. Baluc S. L. Dudarev
The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. The alloys are characterized by the negative enthalpy of mixing across the entire composition range. Complex intermetallic compounds are predicted by ab i…
PublishedM.Yu. Lavrentiev S.L. Dudarev D. Nguyen-Manh
Magnetic Cluster Expansion model is developed for bcc Fe-Cr alloys, and applied to the investigation of magnetic properties of these alloys for a broad interval of concentrations ranging from pure Fe to pure Cr, and for a broad interval of temperatures extending well over 1000 K. Finite-temperature configurations simulated using the Magnetic Cluste…
PublishedD. Nguyen-Manh S. L. Dudarev
We derive a model tight-binding many-body d -electron Stoner Hamiltonian for FeCr binary alloys and investigate the sensitivity of its mean-field solutions to the choice of hopping integrals and the Stoner exchange parameters. By applying the local charge-neutrality condition within a self-consistent treatment we show that the negative enthalpy-of-…
PublishedR.J. Nicholls D. Nguyen-Manh D.J.H. Cockayne S. Lazar
The unoccupied density of states is simulated for two different experimentally determined C 60 crystal structures. Several theoretical crystal structures are constructed to allow the effects of bond length and relative molecular orientation to be studied. It is found that both have an effect on the unoccupied states, and that the larger effect is c…
PublishedS. P. Fitzgerald D. Nguyen-Manh
We present the first derivation of the analytic expression for the Peierls-Nabarro potential for crowdion migration using the double sine-Gordon model. The analysis is guided by the group-specific trend in the shapes of the periodic lattice potentials calculated for the body-centered-cubic transition metals in groups 5B and 6B of the periodic table…
PublishedS. P. Fitzgerald D. Nguyen-Manh
In this paper we model (111) self-interstitial defects, or crowdions, using an extended version of the analytical Frenkel-Kontorova model. We use a more general potential than the traditional sinusoidal one, and find that it can better describe the lattice potentials experienced by crowdions in the body-centred-cubic transition metals, as calculate…
PublishedP. M. Derlet D. Nguyen-Manh S. L. Dudarev
We investigate the structure and mobility of single self-interstitial atom and vacancy defects in bodycentered- cubic transition metals forming groups 5B vanadium, niobium, and tantalum and 6B chromium, molybdenum, and tungsten of the Periodic Table. Density-functional calculations show that in all these metals the axially symmetric 111 self-inters…
Published