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 | Prof David G Pettifor Isaac Wolfson Professor of Metallurgy |
[ Quicklinks: Research Summary Current Research Projects Recent Publications ]
Summary of Research Interests
Development and application of electron theory to understanding and predicting the properties of materials, in particular metals, alloys and covalently bonded semiconductors and ceramics.
- Royal Society Armourers and Brasiers' Medal 1999.
- William Hume-Rothery Award, TMS 1995.
- Hume-Rothery Prize, Institute of Materials, 1990.
Current Research Projects
MBE growth of spintronic materials
Professor D.G. Pettifor, Dr. R. Drautz, D. Murdick*, B. Gillespie*, Dr. X. Zhou*, Professor H. Wadley*
Analytic bond-order potentials (BOPs) are being developed for modelling the MBE growth of spintronic materials such as Mn in GaAs films. (*University of Virginia) (Funded by DARPA).
Organic light emitting diodes incorporating quantum dots
Dr. K. Kohary, Dr. V.M. Burlakov, Professor D.G. Pettifor, G. Gibson*, C. Nauka*, C.C. Yang*, Dr. J. Brug*
Inorganic nanocrystal quantum dots incorporated into organic light emitting diodes (OLEDs) have been suggested as a new form for solid-state lighting. This hybrid device exploits the large variety of potential applications of organic materials combined with the high performance electronic and optical properties of inorganic nanocrystal quantum dots. In this project we perform a theoretical analysis of the efficiency of OLEDs activated by nanocrystal quantum dots embedded between hole and electron transport layers of organic semiconductors. Assuming diffusion controlled charge transport in the organic media, we study the formation of excitons and their injection into the quantum dots via the Forster exchange mechanism. We also include exciton formation within the quantum dots via direct charge injection. (*Hewlett-Packard Laboratories, Palo Alto, California).
Development of analytic bond-order potentials for bcc transition metals
T. Qin, Dr. R. Drautz, Professor D.G. Pettifor
Analytic bond-order potentials for non-magnetic bcc transition metals such as V and W will be developed and applied to modelling defect behaviour within the EPSRC-funded modelling consortium on 'Modelling of materials for fusion reactors'. (Funded by EPSRC).
Alloys by design: application to Ni-based superalloy turbine blades
Dr. T. Hammerschmidt, Dr. R. Drautz, Professor D.G. Pettifor
Atomistic simulations are employed to characterize the thermodynamic and
kinetic stability of superalloy phases and their interfaces using
analytical bond-order potentials. Of particular interest are the
influence of alloying components such as Mo, Re, Ru on the stability of
detrimental topologically close packed phases such as sigma, mu, P and R. (In
collaboration with Imperial College London and the University of
Cambridge. Funded by EPSRC).
Modelling supramolecular assembly on surfaces
Dr. V. Burlakov, Professor D.G. Pettifor, Professor J.H. Jefferson*, Professor G.A.D. Briggs
The aim of the project is to understand the formation and stability of hydrogen-bonded molecular networks on crystal surfaces. The key parameters are related to intermolecular binding energies, molecular adhesion to the surfaces, and commensurability of the network with the underlying lattice. Formation of the networks is being modelled using the kinetic Monte Carlo technique. The model parameters, such as molecular diffusion coefficients, are going to be calculated ab initio in collaboration with L. Kantorovich (King’s College, London), and compared with the experimental studies carried in the groups of P. Beton and N. Champness (Nottingham University). (*QinetiQ).(Funded by EPSRC).
Modelling the formation of hydrogen-bonded molecular networks on crystalline surfaces
U. Weber, Dr. V. Burlakov, Professor D.G. Pettifor, Professor J.H. Jefferson*, Professor G.A.D. Briggs
The main objective is to develop a model suitable for simulation of hydrogen-bonded molecular networks on crystalline surfaces taking into account a mismatch between the crystal structures of the surfaces and the molecular network. An important part of the project is related to the development of environment-dependent potential describing hydrogen bonds between the network-forming molecules. This potential will then be used in kinetic MC simulations to guide experimental studies of the molecular networks and the structures suitable for QIP on different substrates. The potential parameters will be extracted using ab initio calculations performed in collaboration with L. Kantorovich (King’s College, London), and verified against experimental studies carried out in the groups of P. Beton and N. Champness (Nottingham University). (*QinetiQ).(Funded by EPSRC).
Development of analytic bond-order potentials for magnetic transition metals
Dr. R. Drautz, Professor D.G. Pettifor
Analytic bond-order potentials for magnetic bcc transition metals and
alloys such as the ferritic-martensitic steels will be developed and
applied to modelling defect behaviour within the EPSRC-funded modelling
consortium on 'Modelling of materials for fusion reactors'. (Funded by
EPSRC).
Molecular dynamics models of thermally activated mobility of dislocations in dilute bcc alloys
M.R. Gilbert, Dr. S.L. Dudarev*, Professor D.G. Pettifor
Alloy softening of several bcc metals occurs for a range of alloying additions and is believed to be associated with the "catalytic" effect of the solute atoms on the thermally activated propagation of dislocations. This will be investigated using large-scale molecular dynamics simulations. (*UKAEA Culham). (Funded by UKAEA Culham).
Modelling photo-induced changes during growth of amorphous chalcogenide films
Dr. K. Kohary, Professor D.G. Pettifor, Professor S. Kugler*
The photo-induced volume changes in amorphous chalcogenide semiconductors will be modelled using a tight-binding molecular dynamics scheme in order to analyse the bond-breaking mechanisms responsible for the photo-induced instabilities. (*Budapest University of Technology and Economics.) (Funded by British Council).
Experimental and theoretical electron energy loss studies of carbon nanostructures
Dr. R.J. Nicholls, Professor D.J.H. Cockayne, Professor A.I. Kirkland, Professor D.G. Pettifor, Professor G.A.D. Briggs
The local density of unoccupied electronic states is of vital importance in quantum nanotechnology. A combination of experimental electron energy loss spectroscopy and density functional and multiple scattering theories is an ideal way in which to study these states. We are using this combination of experiment and theory to probe the electronic structure of carbon nanomaterials. The aim is to better understand the interaction between a nanotube and endohedral fullerenes encapsulated inside it. (Partly funded by DSTL)
First principle studies of intermetallics
H.R. Chauke*, M. Phasha*, Professor P.E. Ngoepe*, Dr. R. Drautz, Dr. D. Nguyen Manh**, Professor D.G. Pettifor
The electronic structure, equation of state and phase stability of platinum aluminides and magnesium-lithium alloys are being predicted using first principles density functional theory. (*Materials Modelling Centre, University of the North, South Africa; **UKAEA, Culham) (Funded by Royal Society - FRD collaborative project)
Theory and modelling of nanotubes and fullerenes for quantum information processing
L. Ge, Dr. B. Montanari*, Professor J.H. Jefferson**, Professor D.G. Pettifor, Professor G.A.D. Briggs
For the implementation of a quantum information processing (QIP) device, ab initio Hartree-Fock and density functional calculations are performed to predict the electronic structure, charge distribution, geometries, and energetics in nanotube-fullerene systems. These include charged C60, alkali metal fullerides, Sc@C82, La@C82, Y@C82 and nano peapods (i.e. single-wall carbon nanotubes containing fullerenes or endohedral fullerenes). The project is in collaboration with the Cambridge Hitachi Laboratory and the Cavendish Laboratory where the relevant QIP devices will be produced. The results will be used to parameterise correlated electron models to describe spin-qubit interactions in peapod structures (cf. the project of M Habgood et al.). (*CCLRC Rutherford Appleton Laboratory; **QinetiQ) (Funded by Oxford University Clarendon Scholarship and St Anne's College Scholarship)
12 public active projects
Research Publications
Brutti, S., Nguyen-Manh, D. and Pettifor, D.G. (2006). 'Lattice stability of Ca, Sr and Yb disilicides' Intermetallics 14(12) 1472-1486.
Cawkwell, M.J., Nguyen-Manh, D., Pettifor, D.G. and Vitek, V. (2006). 'Construction, assessment, and application of a bond-order potential for iridium' Physical Review B 73(6).
Gunlycke, D., Jefferson, J.H., Bailey, S.W.D., Lambert, C.J., Pettifor, D.G. and Briggs, G.A.D. (2006). 'Zener quantum dot spin filter in a carbon nanotube' Journal of Physics-Condensed Matter 18(21) S843-S849.
Gunlycke, D., Jefferson, J.H., Rejec, T., Ramsak, A., Pettifor, D.G. and D Briggs, G.A. (2006). 'Entanglement between static and flying qubits in a semiconducting carbon nanotube' Journal of Physics-Condensed Matter 18(21) S851-S866.
Gunlycke, D., Lambert, C.J., Bailey, S.W.D., Pettifor, D.G., Briggs, G.A.D. and Jefferson, J.H. (2006). 'Bandgap modulation of narrow-gap carbon nanotubes in a transverse electric field' Europhysics Letters 73(5) 759-764.
Murdick, D.A., Zhou, X.W., Wadley, H.N.G., Nguyen-Manh, D., Drautz, R. and Pettifor, D.G. (2006). 'Analytic bond-order potential for the gallium arsenide system' Physical Review B 73(4).
Baxter, R.J., Pettifor, D.G. and Tsymbal, E.Y.: 'Interface proximity effects in current-perpendicular-to-plane magnetoresistance' Physical Review B 71 (2) (2005)
Cawkwell, M.J., Mrovec, M., Nguyen-Manh, D., Pettifor, D.G. and Vitek, V.: 'A bond-order potential incorporating analytic screening functions for the molybdenum silicides' Mater. Res. Soc. Symp. Proc.,842 (2005) S2.8.1.
Cawkwell, M.J., Nguyen-Manh, D., Vitek, V. and Pettifor, D.G.: 'A combined ab-initio and bond-order potentials study of cohesion in iridium' Mater. Res. Soc. Symp. Proc.,799 (2005) W5.5.1.
Cawkwell, M.J., Nguyen-Manh, D., Woodward, C., Pettifor, D.G. and Vitek, V.: 'Origin of brittle cleavage in iridium' Science 309 (5737) (2005) 1059-1062.
Kohary, K., Burlakov, V.M. and Pettifor, D.G.: 'Modeling the amorphous-to-crystalline phase transformation in network materials' Physical Review B 71 (23) (2005)
Kohary, K., Burlakov, V.M., Pettifor, D.G. and Nguyen-Manh, D.: 'Modeling In-Se amorphous alloys' Physical Review B 71 (18) (2005)
Lee, S.M., Nicholls, R.J., Nguyen-Manh, D., Pettifor, D.G., Briggs, G.A.D., Lazar, S., Pankhurst, D.A. and Cockayne, D.J.H.: 'Electron energy loss spectra of C-60 and C-70 fullerenes' Chemical Physics Letters 404 (1-3) (2005) 206-211.
Leigh, D.F., Owen, J.H.G., Lee, S.M., Porfyrakis, K., Ardavan, A., Dennis, T.J.S., Pettifor, D.G. and Briggs, G.A.D.: 'Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory' Chemical Physics Letters 414 (2005) 307-310.
Liu, G.Q., Nguyen-Manh, D., Liu, B.G. and Pettifor, D.G.: 'Magnetic properties of point defects in iron within the tight-binding-bond Stoner model' Physical Review B 71 (17) (2005)
Morley, G.W., Herbert, B.J., Lee, S.M., Porfyrakis, K., Dennis, T.J.S., Nguyen-Manh, D., Scipioni, R., van Tol, J., Horsfield, A.P., Ardavan, A., Pettifor, D.G., Green, J.C. and Briggs, G.A.D.: 'Hyperfine structure of Sc@C82 from ESR and DFT' Nanotechnology 16 (2005) 2469-2473.
Murdick, D.A., Zhou, X., Wadley, H.N.G., Drautz, R. and Pettifor, D.G.: 'Molecular Dynamics Simulation of GaAs Molecular Beamn Epitaxy' Modeling of Morphological Evolution at Surfaces and Interfaces, Materials Research Society Symposium,859E (2005) JJ9.7.
Nguyen-Manh, D., Cawkwell, M.J., Groger, R., Mrovec, M., Porizek, R., Pettifor, D.G. and Vitek, V.: 'Dislocations in materials with mixed covalent and metallic bonding' Materials Science And Engineering A-Structural Materials Properties Microstructure And Processing 400 (2005) 68-71.
Pankhurst, D.A., Yuan, Z., Nguyen-Manh, D., Abel, M.L., Shao, G., Watts, J.F., Pettifor, D.G. and Tsakiropoulos, P.: 'Electronic structure and bonding in Mo3Si, Mo5Si3, and Mo(Si,Al)2 alloys investigated by x-ray photoelectron spectroscopy and density-functional theory' Physical Review B 71 (7) (2005)
Drautz, R., Murdick, D.A., Nguyen-Manh, D., Zhou, X.W., Wadley, H.N.G. and Pettifor, D.G. (2005). 'Analytic bond-order potential for predicting structural trends across the sp-valent elements' Physical Review B 72(14).
Hegedus, J., Kohary, K., Pettifor, D.G., Shimakawa, K. and Kugler, S. (2005). 'Photoinduced volume changes in amorphous selenium' Physical Review Letters 95(20).
Kohary, K., Burlakov, V.M. and Pettifor, D.G.: 'Stability of amorphous regions in crystalline matrices' Computational Modeling and Simulation of Materials III - Part A, Acireale, Sicily, Italy,2004 (2004) 289-296.
Kohary, K., Burlakov, V.M., Nguyen-Manh, D. and Pettifor, D.G.: (2004). 'Modeling InSe phase-change materials'. Advanced Data Storage Materials And Characterization Techniques. Warrendale, Materials Research Society. 803: 173-178.
Pankhurst, D.A., Nguyen-Manh, D. and Pettifor, D.G.: 'Electronic origin of structural trends across early transition-metal disilicides: Anomalous behavior of CrSi2' Physical Review B 69 (7) (2004)
Drautz, R., Nguyen-Manh, D., Murdick, D.A., Zhou, X., Wadley, H.N.G. and Pettifor, D.G.: 'Interatomic bond-order potentials and cluster expansions' TMS LETTERS 2 (2004) 31.
Drautz, R., Nguyen-Manh, D., Murdick, D.A., Zhou, X., Wadley, H.N.G. and Pettifor, D.G.: 'Interatomic bond-order potentials for the growth of semiconductor films' Computational Modeling and Simulation of Materials III - Part B, Acireale, Sicily, Italy,2004 (2004) 231.
Khlobystov, A.N., Scipioni, R., Nguyen-Manh, D., Britz, D.A., Pettifor, D.G., Briggs, G.A.D., Lyapin, S.G., Ardavan, A. and Nicholas, R.J.: 'Controlled orientation of ellipsoidal fullerene C-70 in carbon nanotubes.' Applied Physics Letters 84 (5) (2004) 792-794.
Khlobystov, A.N., Scipioni, R., Porfyrakis, K., Britz, D.A., Lyapin, S.G., Wiltshire, J.G., Ardavan, A., Nguyen-Manh, D., Nicholas, R.J., Pettifor, D.G., Kanai, M., Dennis, T.J.S., Shinohara, H. and Briggs, G.A.D.: 'Ordering and interaction of molecules encapsulated in carbon nanotubes.' Materials Science and Technology 20 (2004) 969-974.
Mrovec, M., Nguyen-Manh, D., Pettifor, D.G. and Vitek, V.: 'Bond-order potential for molybdenum: Application to dislocation behavior.' Physical Review B 69 (9) (2004) art. no.-094115.
Pankhurst, D.A., Nguyen-Manh, D. and Pettifor, D.G.: 'Electronic origin of structural trends across early transition- metal disilicides: Anomalous behavior of CrSi2.' Physical Review B 69 (7) (2004) art. no.-075113.
Pettifor, D.G., Finnis, M.W., Nguyen-Manh, D., Murdick, D.A., Zhou, X.W. and Wadley, H.N.G.: 'Analytic bond-order potentials for multicomponent systems.' Materials Science And Engineering A-Structural Materials Properties Microstructure And Processing 365 (1-2) (2004) 2-13.
Ardavan A., Austwick M., Benjamin S.C., Briggs G.A.D., Dennis T.J.S., Ferguson A., Hasko D.G., Kanai M., Khlobystov A.N., Lovett B.W., Morley G.W., Oliver R.A., Pettifor D.G., Porfyrakis K., Reina J.H., Rice J.H., Smith J.D., Taylor R.A., Williams D.A., Adelmann C., Mariette H. and Hamers R.J.: 'Nanoscale solid-state quantum computing' Philosophical Transactions of the Royal Society of London Series A - Mathematical Physical and Engineering Sciences 361, 1473-1485 (2003).
Nguyen-Manh D., Pettifor D.G., Cockayne D.J.H., Mrovec M., Znam S. and Vitek V.: 'Environmentally dependent bond-order potentials: New developments and applications' Bulletin of Materials Science 26, 43-51 (2003).
Pettifor D.G.: 'Structure maps revisited' Journal of Physics-Condensed Matter 15, V13-V16 (2003).
Xie W.H., Xu Y.Q., Liu B.G. and Pettifor D.G.: 'Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides' Physical Review Letters 91, art. no.-037204 (2003).
Xu Y.Q., Liu B.G. and Pettifor D.G.: 'Half-metallic ferromagnetism of MnBi in zincblende phase' Physica B-Condensed Matter 329, 1117-1118 (2003).
Znam S., Nguyen-Manh D., Pettifor D.G. and Vitek V.: 'Atomistic modelling of TiAl - I. Bond-order potentials with environmental dependence' Philosophical Magazine 83, 415-438 (2003).
Baxter, R.J., Pettifor, D.G., Tsymbal, E.Y., Bozec, D., Matthew, J.A.D. and Thompson, S.M.: 'Importance of the interband contribution to the magneto- refractive effect in Co/Cu multilayers.' Journal Of Physics-Condensed Matter 15 (45) (2003) L695-L702.
Mrovec, M., Ochs, T., Elsasser, C., Vitek, V., Nguyen-Manh, D. and Pettifor, D.G.: 'Never ending saga of a simple boundary.' Zeitschrift Fur Metallkunde 94 (3) (2003) 244-249.
Pettifor, D.G.: 'Electron theory in materials modeling.' Acta Materialia 51 (19) (2003) 5649-5673.
Pettifor, D.G. and Oleynik, II: 'Interatomic bond-order potentials and structural prediction.' Progress In Materials Science 49 (3-4) (2004) 285-312.
Xie, W.H., Liu, B.G. and Pettifor, D.G.: 'Half-metallic ferromagnetism in transition metal pnictides and chalcogenides with wurtzite structure.' Physical Review B 68 (13) (2003) art. no.-134407.
Xu Y.Q., Liu B.G. and Pettifor D.G.: 'Half-metallic ferromagnetism of MnBi in the zinc-blende structure' Physical Review B 66, art. no.-184435 (2002).
Chauke H.R., Nguyen-Manh D., Ngoepe P.E., Pettifor D.G. and Fries S.G.: 'Electronic structure and stability of the pentlandites Co9S8 and (Fe,Ni)(9)S-8' Physical Review B 66, art. no.-155105 (2002).
