Professor David G Pettifor CBE FRS
Department of Materials
Tel: +44 1865 273700 (switchboard)
Fax: +44 1865 273783
Materials Modelling Group Homepage
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.
Atomistic modelling of Si-N coatings
J. Gehrmann, Dr. A.N. Kolmogorov, Professor R. Drautz*, Professor D.G. Pettifor
For the modelling of Si-N charge transfer has to be taken into account which requires an extension of the bond-based bond-order potentials for Si-C that are developed in the project "Atomistic modelling of Si-Ccoatings". In this project we include charge transfer into the bond-based BOP formalism. The potentials for Si-N and Si-C are then used in large-scale atomistic simulations of the growth of amorphous thin films. (In collaboration with Fraunhofer IWM Freiburg and EMPADübendorf. Funded by EPSRC.*ICAMS, Ruhr-Universität Bochum, Germany).
Atomistic modelling of the Fe-C system
M. Ford, Professor R. Drautz*, Professor D.G. Pettifor
Albeit Fe is one of the technologically most important elements, robust interatomic potentials for large scale atomistic simulations are not available.This is due to the magnetism of iron, its bcc phase is stabilized by the magnetic contribution to the energy over the hcp phase, which is the lowest energy phase if magnetism is not taken into account. In this project magnetic analytic bond-order potentials for iron will be developed and integrated with a potential for C. Thepotential will then be used for the calculation of the Fe-rich Fe-C phase diagram. (Funded by EPSRC(DTA).*ICAMS, Ruhr-Universität Bochum,Germany).
Development of magnetic BOPs for Fe-Cr and Fe-Mn alloys
J. Drain, Professor R. Drautz, Professor D.G. Pettifor
Phase stability and defect behaviour in steels and iron-based alloys differs from non-ferrous materials as magnetism contributes to stabilize phases that otherwise would be unstable. Because magnetism has its origin in quantum mechanics, common classical interatomic potentials fail to describe the effect of magnetism on the formation of chemical bonds and therefore are unable to describe the phase stability ofsteels. Within this project, we will derive magnetic interatomic potentials that are suitable for large scale atomistic simulations of both ferritic and austenitic steels. The potentials will be applied to studying phase stability and the behaviour of extended defects in Fe-Crand Fe-Mn. (Funded by EPSRC(DTA).*ICAMS, Ruhr-Universität Bochum, Germany).
3 public active projects
Kohary, K., Burlakov, V.M. and Pettifor, D.G., ‘Theoretical investigation of the organic light-emitting diode activated by nanocrystal aquantum dots’. Journal of Optoelectronics and Advanced Materials 9 (2007) 18-23.
Cawkwell, M.J., Woodward, C., Nguyen-Manh, D., Pettifor, D.G. and Vitek, V., ‘Atomistic study of athermal cross-slip and its impact on the mechanical properties of iridium’. Acta. Mater. 55 (2007) 161-169.
Drautz, R., Zhou, X.W., Murdick, D.A., Gillespie, B., Wadley, H.N.G. and Pettifor, D.G. ‘Analytic bond-order potentials for modelling the growth of semiconductor thin films’. Prog. Mater. Sci. 52 (2007) 196-229.
Aoki, M., Nguyen-Manh, D., Pettifor, D.G. and Vitek, V. ‘Atom-based bond-order potentials for modelling mechanical properties of metals’. Prog. Mater. Sci. 52 (2007) 154-195.
Gillespie, B.A., Zhou, X.W., Murdick, D.A., Wadley, H.N.G., Drautz, R. and Pettifor, D.G. ‘Bond-order potential for silicon’. Phys. Rev.B 75 (2007) 155207.
Gabrys, B., Pusztai, L. and Pettifor, D.G. ‘On the structure of liquid phosphorous tribromide (PBr3)’. J. Phys.: Condens. Matter 19 (2007) 335205.
Kolomogorov, A.N., Drautz, R. And Pettifor, D.G. ‘Ab initio modeling of Li-B-H boron-chain alloys for hydrogen storage applications’. Phys. Rev. B., 76 (18) (2008) 184102.
Kohary, K., Burlakov, V.M., Pettifor, D.G., Gibson, G.A., Sheng, X, and Yang, C.C. ‘Enhancement of photoluminescence efficiency in binary quantum dot arrays in hybrid organic/inorganic materials’. J. Appl. Phys. 103 (1) (2008) 014313.
Habgood, M., Jeferson, J.H., Ramsak, A., Pettifor, D.G, and Briggs, G.A.D.B. ‘Entanglement of static and flyig qubits in degenerate mesoscopic systems’. Phys. Rev. B 77 (7) (2008) 075337.
Weber, U.K., Burlakov, V.M., Perdigao, L.M., Fawcett, R.H., Beton, P.H., Champness, N.R., Jefferson, J.H., Briggs, G.A.D.B, and Pettifor, D.G. ‘Role of interaction anisotropy in the formation and stability of molecular templates’. Phys. Rev. Lett. 1000 (15) (2008) 156101.
Silly, F., Weber, U.K., Shaw, A.Q., Burlakov, V.M., Castell, M.R., Briggs, G.A.D. and Pettifor D.G. ‘Deriving molecular bonding from a macromolecular self-assembly using kinetic Monte Carlo simulations’. Phys. Rev. B 77 (20) (2008) 201408.
Ge, L., Montanari, B., Jefferson, J.H., Pettifor, D.G., Harrison, M.N. and Briggs, G.A.D.B. ‘Modeling spin interactions in carbon peapods using a hybrid density functional theory’. Phys. Rev. B. 77 (2008)
Qin, T., Drautz, R. and Pettifor, D.G. ‘Equation of state for transition metals’. Phys. Rev. B 77 (2008) 220103.
Brutti, S., Nguyen-Manh, C. and Pettifor, D.G. ‘Lattice stability of intermediate phases of the Sr-Si system’. J. Alloy Compd, 457 (2008), 29.
Gilbert, M.R., Dudarev, S.L., Derlet, P.M. and Pettifor, D.G. ‘Structure and metastability of mesoscopic vacancy and interstitial loop defects in iron and tungsten’. J. Phys.: Condens. Matter 20 (2008) 345214.
Qin, T., Drautz, R. and Pettifor, D.G. ‘Binding-energy relations and equations of state for the 4d and 5d transition metals’. Phys. Rev. B 78, (2008) 214108.
Pettifor, D.G. and Drautz, R. ‘Challenges in the atomistic modeling of magnetic materials’. Mathematisches Forschungsinstitut Oberwolfach Report No. 21 (2008) 5-6.
Chen, Y., Hammerschmidt, T., Pettifor, D.G., Shang, J-X. and Zhang, Y. ‘Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures’. Acta Materialia 57 (2009) 2657.
Ge, L., Jefferson, J.H., Montanari, B., Harrison, N.M., Pettifor, D.G. and Briggs, G.A.D.B. ‘Effects of doping on electronic structure and correlations in carbon peapods’. ACS Nano 3 (2009) 1069.
Hammerschmidt, T., Drautz, R. and Pettifor, D.G. ‘Atomistic modelling of materials with bond-order potentials’. Int. J. Mat. Res. 100 (2009) 1479.
Brutti, S., Nguyen-Manh, D., Pettifor, D.G., Manfrinetti, P., Napoletano, M. and Canepa F. ‘Electronic, electrical and thermodynamic properties of Ca5Si3 by first principles calculations and low temperature experimental techniques’. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 33 (1009) 260.
Chauke, H.R., Minisini, B., Drautz, R., Nguyen-Manh, D., Ngoepe, P.E. and Pettifor, D.G. ‘Theoretical investigation of the Pt3Al ground state’. Intermetallics 18 (2010) 417.
Phasha, M.J., Ngoepe, P.E., Chauke, H.R., Pettifor, D.G. and Nguyen-Manh, D. ‘Link between structural and mechanical stability of fcc- and bcc- based ordered Mg-Li alloys’. Intermetallics 18 (2010) 2083.
Chen, Y., Kolmogorov, A.N., Pettifor, D.G., Shang, J.-X. and Zhang, Y. ‘Theoretical analysis of structural stability of Twn5Si3 transition metal silicides’. Phys. Rev. B 82 (2010) 184104.
Seiser, B., Drautz, R. and Pettifor, D.G. ‘TCP phase predictions in Ni-based superalloys: structure maps revisited’. Acta. Mater. 59 (2011) 749.
Seiser, B., Hammerschmidt, T., Kolmogorov, A.N., Drautz, R. and Pettifor, D.G. ‘Theory of structural trends within 4d and 5d transition metal topologically close-packed phases’. Phys. Rev. B 83 (2011) 224116.
Bil, A., Kolb, B., Atkinson, R., Pettifor, D.G., Thonhauser, T. and Kolmogorov, A.N. ‘van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory’. Phys. Rev. B 83 (2011) 224103.
Tsymbal, E.Y., Pettifor, D.G. and Maekawa, S. ‘Giant magnetoresistance: theory’. In Handbook of Spin Transport and Magnetism eds. Tsymbal, E.Y. and Zutic, I., Taylor and Francis (2011).
Margine, E.R., Kolmogorov, A.N., Reese, M., Mrovec, M., Elsaesser, C., Meyer, B., Drautz, R. and Pettifor, D.G. ‘Development of orthogonal tight-binding models for Ti-C and Ti-N systems’. Phys. Rev. B 84 (2011) 155120.