Mike Finnis
Recent Publications

Year 2005

• The oxidation of NiAl: What can we learn from ab initio calculations?

MW Finnis, AY Lozovoi and A Alavi
Annual Review of Materials Research 35, 167-207, (2005)

• Stability of Sr adatom structures for SrTiO3(001) surface reconstructions

LM Liborio, CG Sanchez, AT Paxton and MW Finnis
J. Phys.: Condensed Matter 17, L223-L230, (2005)

• An isothermic-isobaric Langevin thermostat for simulating nanoparticles under pressure: application to gold clusters

J Kohanoff, A. Caro and MW Finnis
Chem. Phys. Chem. 6, 1848-1852, (2005)

Year 2004

• Bismuth embrittlement of copper is an atomic size effect

R Schweinfest, AT Paxton and MW Finnis
Nature 432, 1008-1011, (2004)

• Ab initio transmission electron microscopy image simulations of coherent Ag- MgO interfaces

S Mogck, BJ Kooi, J. ThM De Hosson, and MW Finnis
Phys. Rev. B 70, 245427-1-9, (2004)

• Analytic bond-order potentials for multicomponent systems

DG Pettifor, MW Finnis, D Nguyen-Manh, DA Murdick, XW Zhou, and HNG Wadley
Materials Science and Engineering A 365, 2-13, (2004)

• A faster way to relax interfaces

MW Finnis
Journal of Physics: Condensed Matter 16, S2671-S2678, (2004)

• SrTiO3(2 x 1) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images

K Johnston, MR Castell, AT Paxton and MW Finnis
Physical Review B 70, 085415-1-12, (2004)

• Interatomic Forces in Materials

MW Finnis
Progress in Materials Science 49, 1-18, (2004)

Year 2003

• Interatomic Forces in Condensed Matter

MW Finnis
Oxford: OUP, (2003)

• The alpha-alumina (0001) surface: relaxations and dynamics from shell models and density functional theory

A Marmier, A Lozovoi and MW Finnis
J. European Ceram. Soc. 23, 2729-2735, (2003)

Year 2002

• Electrostatic and entropic interactions between parallel interfaces separated by a glassy film

K Johnston and MW Finnis
J. Amer. Ceram. Soc., 85, 2562-2568, (2002)

• Dynamics and free energy of alpha-alumina (0001) surfaces: I. Semi-empirical model

A Marmier and MW Finnis
J.Phys.: Condens. Matter, 14, 7797-7810, (2002)

• Morphological analysis of the effects of ions and ultraviolet light on colloidal monolayers at the air-water interface

F Ghezzi, JC Earnshaw, MW Finnis and M McCluney
J. Colloid Interface Sci., 251, 288-303, (2002)

• Electron energy loss near edge shape as a probe to investigate the stabilisation of yttria-stabilised zirconia

S Ostanin, AJ Craven, DW McComb, D Vlachos, A Alavi, AT Paxton and MW Finnis
Phys. Rev. B 65, 224109, (2002)

• Atomistic study of structural correlations at a liquid-solid interface

A Hashibon, J Adler, MW Finnis and WD Kaplan
Computational Materials Science 24, 443-452, (2002)

Year 2001

• Interatomic Forces in Materials

MW Finnis
The full paper of the 2001 Hume-Rothery Lecture (short version published in Materials World, December 2001)

• Pattern Formation in Colloidal Monolayers at the Air-Water Interface

F Ghezzi, JC Earnshaw, MW Finnis and M McCluney
J. Colloid Interface Sci., 238, 433-446, (2001)

• Ordering at solid-liquid interfaces between dissimilar materials

A Hashibon, J Adler, MW Finnis and WD Kaplan
Interface Science 9, 175-181, (2001)

• Simulation of a grain boundary in zirconia

MW Finnis and AT Paxton
in "Structure-property relationships of oxide surfaces and interfaces," MRS Fall Meeting, Nov 27-Dec 1, 2000; to appear in MRS symp. proc, eds CB Carter et al. (Materials Research Society, Warrendale, PA, USA) (2001)

• Surface energy and the early stages of oxidation of NiAl(110)

AY Lozovoi, A Alavi and MW Finnis
Comp. Phys. Comm., 137, 174-194, (2001)

• Atomistic and electronic structure of Al/MgAl2O4 and Ag/MgAl2O4 interfaces

R Schweinfest, S Koestlmeier, F Ernst, C Elsaesser, T Wagner and MW Finnis
Phil. Mag. A, 81, 927-955, (2001)

• A physically transparent and transferable compressible ion model for oxides

NA Marks, MW Finnis, JH Harding and NC Pyper
J. Chem. Phys., 114, 4406-4414, (2001)

• Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia

S Fabris, AT Paxton and MW Finnis
Phys. Rev. B, 63, 4101- , (2001)

Year 2000

• Effect of relaxation on the oxygen K-edge electron energy loss near-edge structure in yttria-stabilised zirconia

S Ostanin, AJ Craven, DW McComb, D Vlachos, A Alavi, MW Finnis and AT Paxton
Phys. Rev. B,  62, 14728-14735, (2000)

• Insight into gallium behaviour in aluminium grain boundaries from calculation on Sigma=11 (113) boundary

DI Thomson, V Heine, MC Payne, N Marzari and MW Finnis
Acta Materialia, 48, 3623-3632, (2000)

• Surface Stoichiometry and the Initial Oxidation of NiAl(110)

AY Lozovoi, A Alavi and MW Finnis
Phys. Rev. Lett.., 85, 610-613, (2000)

• Equilibrium and Adhesion of Nb/sapphire: the effect of oxygen partial pressure

IG Batyrev, A Alavi and MW Finnis
Phys. Rev. B , 62, 4698-4706, (2000)

• Point defects in NiAl under pressure,

AY Lozovoi, A Alavi, PA Korzhavyi, and MW Finnis in Properties of Complex Inorganic Solids , Vol. 2, Eds. A. Meike, A. Gonis, P. E. A. Turchi, and K. Rajan, Kluwer Academic/Plenum (Proc. 2st Int. Alloy Conference, Davos, Switzerland, 8-13 August 1999), (2000)

• Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

S Fabris, AT Paxton and MW Finnis Phys. Rev. B, 61, 6617-6630, (2000)

• Ab initio calculations on the Al2O3(0001) surface

IG Batyrev, A Alavi and MW Finnis
Faraday Discuss., 114, 33-43, (2000)

Year 1999

• Pressure-Induced Isostructural Phase Transition in Al-Rich NiAl Alloys

A Alavi, AY Lozovoi and MW Finnis
Phys. Rev. Letters, 83, 979-982, (1999)

• First principles calculations of the ideal cleavage energy of bulk niobium(111)/alpha-alumina(0001) interfaces

IG Batirev, A Alavi, MW Finnis and T Deutsch
Phys. Rev. Letters, 82, 1510-1513, (1999)

• A coupled compressible and polarizable ionic model applied to oxide crystal structures

NA Marks, S Fabris and MW Finnis
Solid-State Chemistry of Inorganic Materials II, 547, 197-202, (1999)

• Why is InSb(111) reconstructed?

MW Finnis
CCP3 Newsletter, January 1999

• New Vistas for First-Principles Simulation

GJ Ackland, DM Bird, PD Bristowe, MW Finnis, MJ Gillan, V. Heine, PA Madden, MC Payne and AP Sutton
in High Performance Computing, Eds. RJ Allen, MF Guest, AD Simpson, DS Henty and DA Nicole, Kluwer/Plenum Press (1999)

Year 1998

• The crystal structures of zirconia from first principles and self consistent tight binding

MW Finnis, AT Paxton, M Methfessel and M van Schilfgaarde
Phys. Rev. Letters, 81, 5149-5152, (1998)

• Representations of the local atomic density

MW Finnis, AB Walker and P Gumbsch
J.Phys.: Condensed Matter, 10, 7983-7993, (1998)

• Point defects and chemical potentials in ordered alloys

M Hagen and MW Finnis
Phil. Mag. A, 77, 447-464, (1998)

• Self-consistent tight binding approximation including polarisable ions

MW Finnis, AT Paxton, M Methfessel and M van Schilfgaarde
Proc. MRS Symposium: Tight-Binding Approaches to Computational Materials Science, Eds. PEA Turchi, A Gonis and L. Colombo, (1998)

• Accessing the Excess: An atomistic approach to excesses at planar defects and dislocations in ordered compounds

MW Finnis
Physica status solidi (a), 166, 397-416, (1998)

• A Density Functional Study of Interactions at the Metal-Ceramic Interfaces Al/MgAl2O4 and Ag/MgAl2O4

S Köstlmeier, C Elsässer, B Meyer and MW Finnis
Physica Status Solidi (a), 166, 417-428, (1998)

• Theoretical and experimental investigations of structures and energies of sigma 3, [112] tilt grain boundaries in copper

C Schmidt, MW Finnis, F Ernst and V Vitek
Phil. Mag. A, 77, 1161-1184, (1998)

• Energies of Defects in Ordered Alloys: Dislocation Core Energies in NiAl

R Schroll, MW Finnis and P Gumbsch
Acta Mater., 46, 919-926, (1998)

Year 1997

• Ab initio computational study of Ga in an Al grain boundary

DI Thomson, V Heine, MW Finnis and N Marzari
Phil. Mag. Lett.,76, 282-287, (1997)

• Calculating grain boundary energies and other defect energies in ordered alloys

MW Finnis
Properties of Complex Inorganic Solids. Proc. 1st. Int. Alloy Conference, Athens, Greece, 17-21 June 1996, Eds. A Gonis, A Meike and PEA Turchi, Plenum, New York, 339-347, (1997)

Year 1996

• The temperature dependence of the Debye-Waller Factors of B2 NiAl

P Gumbsch and MW Finnis
Phil. Mag. Lett., 73, 137-144, (1996)

• Determination of the Atomistic Structure of the sigma 3 (111) Twin Boundary in NiAl

M Hagen and MW Finnis
Materials Science Forum, 207-209, 245-248, (1996)

• Calculating and Understanding the Structure of Interfaces

MW Finnis
Materials Science Forum, 207-209, 35-46, (1996)

• Prediction of the bcc structure in a Cu sigma 3-84deg <211> tilt grain boundary and its confirmation by HRTEM

C Schmidt, MW Finnis, V Vitek and F Ernst
Materials Science Forum, 207-209, 337-340, (1996)

• pubs.html Atomistic simulation of grain boundaries in alumina

M Exner and MW Finnis
Materials Science Forum, 207-209, 225-228, (1996)

• First principles study of the atomistic and electronic structure of the Niobium/alpha-Alumina(0001) interface

C Kruse, MW Finnis, JS Lin, VY Milman, MC Payne, A DeVita and MJ Gillan
Phil. Mag. Lett., 73, 377-383, (1996)

• Why TiC(111) is observed to be Ti terminated

KE Tan, MW Finnis, AP Horsefield and AP Sutton
Surface. Sci., 348, 49-54 (1996)

• The theory of metal-ceramic interfaces

MW Finnis
J. Phys.: Condensed Matter, 8, 5811-5836, (1996)

• Improved representation of metallic bonding in atomistic simulations

VB Deyirmenjian, V Heine, MC Payne, V Milman and MW Finnis
Phil. Mag. Lett., 73, 39-44, (1996)

• Transferable atomistic model to describe the energetics of zirconia

M Wilson, U Schönberger and MW Finnis
Phys. Rev. B, 54, 9147-9161, (1996)

• Structure and energy of twin boundaries in copper

F Ernst, MW Finnis, A Koch, C Schmidt, B Straumal and W Gust
Zeitschrift für Metallkunde, 87, 911-922, (1996)

• A transferable model for the atomistic simulation of Al2O3

M Wilson, YM Huang, M Exner and MW Finnis
Phys. Rev. B, 54, 15683-15689, (1996)

• Ab-initio and model-calculations on different phases of zirconia

U Schönberger, M Wilson and MW Finnis
MRS Symposium Proceedings, Vol.408, 321-326, (1996)

Year 1995

• The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces

MW Finnis, R Kaschner, C Kruse, J Furthmüller and M Scheffler
J. Phys.: Condens. Matter, 7, 2001-2019 (1995)

• Comment on Metal-Ceramic Adhesion and the Harris Functional

MW Finnis, RJ Needs and U Schönberger
Phys. Rev. Lett., 74, 3083 (1995)

• Prediction and observation of the bcc structure in pure copper at a sigma-3 grain boundary

C Schmidt, F Ernst, MW Finnis and V Vitek
Phys. Rev. Lett., 75, 2160-2163 (1995)

• Ab initio calculations of metal/ceramic interfaces: what have we learned, what can we learn?

MW Finnis, C Kruse and U Schönberger
Nanostructured Materials, 6, 145-155 (1995)

• First principles calculations for metal-ceramic interfaces

MW Finnis, C Kruse and U Schönberger
Proc. MRS Symposium: Structure and Properties of Interfaces in Ceramics, 357, 427-434 (1995)

• Ab-initio atomistic simulation of the strength of defective aluminum and tests of empirical force models

VB Deyirmenjian, V Heine, MC Payne, V Milman, RM Lynden-Bell and MW Finnis
Phys. Rev. B, 52, 15191-15207 (1995)

Last modified: Friday 11 November 2003