Publications
207 results found
Horsfield AP, Finnis M, Foulkes M, et al., 2008, Correlated electron-ion dynamics in metallic systems, Computational Materials Science, Vol: 44, Pages: 16-20
Klaver TPC, Olsson P, Finnis MW, 2007, Interstitials in FeCr alloys studied by density functional theory, PHYSICAL REVIEW B, Vol: 76, ISSN: 2469-9950
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- Citations: 48
He J, Behera RK, Finnis MW, et al., 2007, Prediction of high-temperature point defect formation in TiO<sub>2</sub> from combined <i>ab initio</i> and thermodynamic calculations, ACTA MATERIALIA, Vol: 55, Pages: 4325-4337, ISSN: 1359-6454
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- Citations: 116
Finnis M, Drautz R, 2007, Modelling electrons and atoms for materials science - Foreword, PROGRESS IN MATERIALS SCIENCE, Vol: 52, Pages: 131-132, ISSN: 0079-6425
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- Citations: 3
Finnis MW, 2007, Bond-order potentials through the ages, PROGRESS IN MATERIALS SCIENCE, Vol: 52, Pages: 133-153, ISSN: 0079-6425
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- Citations: 30
Mason DR, Le Page J, Race C, et al., 2007, Electronic damping of atomic dynamics in irradiation damage of metals, J. Phys.: Condens. Matter, Vol: 19, Pages: 436209-1-436209-13
Katzarov IH, Cawkwell MJ, Paxton AT, et al., 2007, Atomistic study of ordinary <SUP>1</SUP>/<sub>2</sub> ⟨110] screw dislocations in single-phase and lamellar γ-TiAl, PHILOSOPHICAL MAGAZINE, Vol: 87, Pages: 1795-1809, ISSN: 1478-6435
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- Citations: 18
Lozovoi AY, Paxton AT, Finnis MW, 2006, Structural and chemical embrittlement of grain boundaries by impurities: A general theory and first-principles calculations for copper, PHYSICAL REVIEW B, Vol: 74, ISSN: 1098-0121
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- Citations: 123
Klaver TPC, Drautz R, Finnis MW, 2006, Magnetism and thermodynamics of defect-free Fe-Cr alloys, PHYSICAL REVIEW B, Vol: 74, ISSN: 2469-9950
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- Citations: 168
Kohanoff J, Caro A, Finnis MW, 2005, An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters, CHEMPHYSCHEM, Vol: 6, Pages: 1848-1852, ISSN: 1439-4235
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- Citations: 9
Liborio LM, Sánchez CG, Paxton AT, et al., 2005, Stability of Sr adatom model structures for SrTiO<sub>3</sub>(001) surface reconstructions, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 17, Pages: L223-L230, ISSN: 0953-8984
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- Citations: 21
Finnis MW, 2005, Ionic Bonding and Crystals, Encyclopedia of Condensed Matter Physics, Pages: 21-28, ISBN: 9780123694010
One can distinguish the models of ionic materials by their increasing degrees of sophistication, which are described briefly below. All contain parameters of one sort or another that have to be fitted either to experimental data or to the best available first-principles calculations. Following this introduction there is a more detailed discussion of how ionic models, in general, can all be related to the density-functional theory within the second-order perturbation theory. The Born model, the shell model, and the compressible ion model are three well-known types of increasing complexity. More recently, they have been joined by models including ionic polarizability up to the quadrupole level. The simplest ionic models are typified by constant nominal ionic charges. These are usually integers, although fractional charges have been used as additional fitting parameters. Variable charge models have also been developed, which allow charge transfer within a simple classical description of the equilibration of an electronic chemical potential. Finally, a class of models has been developed that includes most of the aforementioned as subclasses and also treats covalency, namely, the self-consistent tight-binding models. The scope of ionic models, especially when charge transfer can be included, is potentially very wide. Although so far they have been less developed and applied, self-consistent tight-binding models have potentially the widest scope, which embrace traditional textbook ionic materials such as NaCl, KF and all the other alkali halides, the insulating oxides with wide bandgaps such as MgO and Al2O3, perovskites such as SrTiO3, as well as oxides which are....
Finnis MW, Lozovoi AY, Alavi A, 2005, The oxidation of NiAl: What can we learn from ab initio calculations?, ANNUAL REVIEW OF MATERIALS RESEARCH, Vol: 35, Pages: 167-207, ISSN: 1531-7331
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- Citations: 122
Schweinfest R, Paxton AT, Finnis MW, 2004, Bismuth embrittlement of copper is an atomic size effect, NATURE, Vol: 432, Pages: 1008-1011, ISSN: 0028-0836
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- Citations: 152
Mogck S, Kooi BJ, De Hosson JTM, et al., 2004, <i>Ab initio</i> transmission electron microscopy image simulations of coherent Ag-MgO interfaces -: art. no. 245427, PHYSICAL REVIEW B, Vol: 70, ISSN: 2469-9950
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- Citations: 16
Johnston K, Castell MR, Paxton AT, et al., 2004, SrTiO<sub>3</sub>(001)(2x1) reconstructions:: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images -: art. no. 085415, PHYSICAL REVIEW B, Vol: 70, ISSN: 1098-0121
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- Citations: 146
Finnis MW, 2004, A faster way to relax interfaces in supercells, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 16, Pages: S2671-S2678, ISSN: 0953-8984
Pettifor DG, Finnis MW, Nguyen-Manh D, et al., 2004, Analytic bond-order potentials for multicomponent systems, 1st International Conference on Multiscale Materials Modelling (MMM), Publisher: ELSEVIER SCIENCE SA, Pages: 2-13, ISSN: 0921-5093
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- Citations: 49
Kaplan WD, Finnis MW, 2004, Special issue on metal-ceramic interfaces, INTERFACE SCIENCE, Vol: 12, Pages: 5-5, ISSN: 0927-7056
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- Citations: 2
Finnis M, 2004, Interatomic forces in materials, Progress in Materials Science, Vol: 49, Pages: 1-18, ISSN: 0079-6425
Djfari-Rouhani M, Finnis M, Greer J, et al., 2003, E-MRS 2002 Spring Meeting Symposium A: Atomic scale materials design, COMPUTATIONAL MATERIALS SCIENCE, Vol: 27, Pages: XI-XII, ISSN: 0927-0256
Finnis M, 2003, Interatomic forces in condensed matter, Oxford University Press, ISBN: 9780198509776
Marmier A, Lozovoi A, Finnis MW, 2003, The α-alumina(0001)surface:: relaxations and dynamics from shell model and density functional theory, International Workshop on Interfaces: Ceramic and Metal Interfaces: Control at the Atomic Level, Publisher: ELSEVIER SCI LTD, Pages: 2729-2735, ISSN: 0955-2219
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- Citations: 17
Fabris S, Paxton AT, Finnis MW, 2002, A stabilization mechanism of zirconia based on oxygen vacancies only, ACTA MATERIALIA, Vol: 50, Pages: 5171-5178, ISSN: 1359-6454
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- Citations: 297
Johnston K, Finnis MW, 2002, Electrostatic and entropic interactions between parallel interfaces separated by a glassy film, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol: 85, Pages: 2562-2568, ISSN: 0002-7820
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- Citations: 12
Marmier A, Finnis MW, 2002, Dynamics and free energy of α-alumina (0001) surfaces:: I.: Semi-empirical model, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 14, Pages: 7797-7810, ISSN: 0953-8984
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- Citations: 15
Hashibon A, Adler J, Finnis MW, et al., 2002, Atomistic study of structural correlations at a liquid-solid interface, COMPUTATIONAL MATERIALS SCIENCE, Vol: 24, Pages: 443-452, ISSN: 0927-0256
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- Citations: 76
Ostanin S, Craven AJ, McComb DW, et al., 2002, Electron energy-loss near-edge shape as a probe to investigate the stabilization of yttria-stabilized zirconia, PHYSICAL REVIEW B, Vol: 65, ISSN: 1098-0121
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- Citations: 52
Finnis MW, 2002, Special issue on atomistic modelling of solids - Preface, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 14, ISSN: 0953-8984
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- Citations: 1
McComb DW, Ostanin S, Vlachos D, et al., 2002, The use of XANES and ELNES for the characterisation of stabilised zirconia., Electrically Based Microstructural Characterization III Symposium held at the 2001 MRS Fall Meeting, Publisher: MATERIALS RESEARCH SOCIETY, Pages: 161-166, ISSN: 0272-9172
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- Citations: 1
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