Search Results - "Pettifor, D.G."

TCP phase predictions in Ni-based superalloys: Structure maps revisited by Seiser, B., Drautz, R., Pettifor, D.G.

“…The traditional methods for predicting the occurrence of deleterious topologically close-packed (TCP) phases in Ni-based superalloys have been based on the…”
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Theoretical investigation of the Pt3Al ground state by Chauke, H.R., Minisini, B., Drautz, R., Nguyen-Manh, D., Ngoepe, P.E., Pettifor, D.G.

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Lattice stability of Ca, Sr and Yb disilicides by Brutti, S., Nguyen-Manh, D., Pettifor, D.G.

“…In this paper a study of the lattice stability of Ca, Sr and Yb disilicides is reported. The structural stability of six different prototype lattices was…”
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Electronic structure, phase stability and elastic moduli of AB transition metal aluminides by Nguyen-Manh, D., Pettifor, D.G.

“…Binding energy curves for the 4d transition metal TM aluminides TMAl with respect to 12 different AB-structure types have been computed using the…”
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Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory by Leigh, D.F., Owen, J.H.G., Lee, S.M., Porfyrakis, K., Ardavan, A., Dennis, T.J.S., Pettifor, D.G., Briggs, G.A.D.

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Giant magnetoresistance in spin valves: effect of interfaces and outer boundaries by Tsymbal, E.Yu, Pettifor, D.G

“…We have performed calculations of giant magnetoresistance (GMR) in Co/Cu/Co and Fe/Cr/Fe trilayers using our previously published model extended to systems…”
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BOPfox program for tight-binding and analytic bond-order potential calculations by Hammerschmidt, T., Seiser, B., Ford, M.E., Ladines, A.N., Schreiber, S., Wang, N., Jenke, J., Lysogorskiy, Y., Teijeiro, C., Mrovec, M., Cak, M., Margine, E.R., Pettifor, D.G., Drautz, R.

“…Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient…”
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Electron energy loss spectra of C60 and C70 fullerenes by Lee, S.M., Nicholls, R.J., Nguyen-Manh, D., Pettifor, D.G., Briggs, G.A.D., Lazar, S., Pankhurst, D.A., Cockayne, D.J.H.

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Link between structural and mechanical stability of fcc- and bcc-based ordered Mg–Li alloys by Phasha, M.J., Ngoepe, P.E., Chauke, H.R., Pettifor, D.G., Nguyen-Mann, D.

“…The first principles pseudopotential calculations based on the Perdew–Burke–Ernzerhof (PBE) form of generalized gradient approximation (GGA) within density…”
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Influence of vibrational entropy on structural stability of Nb–Si and Mo–Si systems at elevated temperatures by Chen, Yue, Hammerschmidt, T., Pettifor, D.G., Shang, Jia-Xiang, Zhang, Yue

“…The heats of formation of stable and metastable phases of the Nb–Si and Mo–Si systems were studied using density functional theory (DFT). The high-temperature…”
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Atom-based bond-order potentials for modelling mechanical properties of metals by Aoki, M., Nguyen-Manh, D., Pettifor, D.G., Vitek, V.

“…Physical and mechanical properties of crystalline materials are commonly controlled by the atomic structure and atomic level behaviour of crystal defects. Both…”
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Size versus electronic factors in transition metal carbide and TCP phase stability by Pettifor, D.G., Seiser, B., Margine, E.R., Kolmogorov, A.N., Drautz, R.

“…The contributions of atomic size and electronic factors to the structural stability of transition metal carbides and topologically close-packed (TCP) phases…”
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Theoretical investigation of the Pt 3Al ground state by Chauke, H.R., Minisini, B., Drautz, R., Nguyen-Manh, D., Ngoepe, P.E., Pettifor, D.G.

“…The deleterious low-temperature tetragonal phases in prototypical Pt-based superalloys have variously been reported as taking the tI16-U 3Si (DO c), tI16-Ir…”
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Lattice stability of intermediate phases of the Sr–Si system by Brutti, S., Nguyen-Manh, D., Pettifor, D.G.

“…A computational study of the lattice stability of the intermediate phases of the Sr–Si system is presented. Nine compositions have been considered,…”
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Electron theory in materials modeling by Pettifor, D.G.

“…This paper addresses four different areas of research that were of interest to the early readers of Acta Metallurgica, namely the Engel–Brewer theory for…”
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Electron energy loss spectra of C 60 and C 70 fullerenes by Lee, S.M., Nicholls, R.J., Nguyen-Manh, D., Pettifor, D.G., Briggs, G.A.D., Lazar, S., Pankhurst, D.A., Cockayne, D.J.H.

“…The electron energy loss spectra of C 60 and C 70 fullerenes are investigated using spectroscopy measurements and theoretical calculations. An additional peak…”
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Electronic structure and energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14 by NAKAMURA, H, NGUYEN-MANH, D, PETTIFOR, D. G

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Analytic bond-order potentials for modelling the growth of semiconductor thin films by Drautz, R., Zhou, X.W., Murdick, D.A., Gillespie, B., Wadley, H.N.G., Pettifor, D.G.

“…Interatomic potentials for modelling the vapour phase growth of semiconductor thin films must be able to describe the breaking and making of covalent bonds in…”
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Analytic bond-order potentials for multicomponent systems by Pettifor, D.G, Finnis, M.W, Nguyen-Manh, D, Murdick, D.A, Zhou, X.W, Wadley, H.N.G

“…Classical interatomic bond-order potentials (BOPs) have previously been obtained by coarse-graining the quantum-mechanical electronic structure within the…”
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Electronic, electrical and thermodynamic properties of Ca 5Si 3 by first principles calculations and low temperature experimental techniques by Brutti, S., Nguyen-Manh, D., Pettifor, D.G., Manfrinetti, P., Napoletano, M., Canepa, F.

“…A combined experimental and computational study of the Ca 5Si 3 phase is presented. Its’ electronic structure and lattice stability are investigated by first…”
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