Abstract
The increasing availability of powerful computers has an enormous impact on the solution of a large variety of problems in modern physics and chemistry. Molecular Dynamics (MD) is particularly attractive since it provides an atomic-scale description of the dynamics of complex systems. This is achieved by exploiting the equivalence between thermodynamic quantities and time averages of appropriate variables of coordinates and velocities. In the context of material science topics, Molecular Dynamics has now achieved a firmly established role of useful tool which complements experimental findings, predicts behaviors not accessible to experiments and elucidates mechanisms which can only be understood by analyzing the atomic movements. In principle, the level of detail and accuracy of MD is only limited by the reliability of the model employed. This is a crucial issue which necessitates some historical remarks. As it was nicely described in the introductory paper of one of the first international conferences devoted to the applications of molecular dynamics to condensed matter problems [1], MD simulations began as a method aimed at testing statistical mechanics theories. Simple model potentials were employed with the intent of investigating generic static and dynamic properties of monoatomic fluids. The border between statistical mechanics and material science, giving rise to simulations more oriented toward complex systems featuring both fundamental and technological interest, was crossed in the early seventies with simulations of ionic solids and liquids for which the coulombic interaction is largely predominant.
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References
W.W. Wood. Early history of computer simulations in statistical mechanics. In G. Ciccotti and W. G. Hoover, editors, Molecular dynamics Simulations of Statistical-Mechanics Systems., page 3. North Holland, Amsterdam, 1986.
V. Vitek and D. J. Srolovitz, editors. Atomistic Simulation of Materials, beyond pair potentials. Plenum Press, New York and London, 1989.
S. Nosé. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys., 81:511, 1984.
W.G. Hoover. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. B, 31:1695, 1985.
M. Parrinello and A. Rahman. Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appi. Phys., 52:7158, 1981.
R. Car and M. Parrinello. Uniform approach for molecular dynamics and density-functional theory. Phys. Rev. Lett., 55:2471, 1985.
G. Ciccotti and W. G. Hoover, editors. Molecular Dynamics Simulation of Statistical-Mechanical Systems. North Holland, Amsterdam, 1986.
J.P.Hansen and LR. McDonald. Theory of simple liquids.Academic Press, London, 1986.
M.P. Allen and D.J. Tildesley. Computer simulation of liquids. Clarendon Press, Oxford, 1986.
G. Ciccotti, D. Frenkel, and L R. McDonald. Simulation of Liquids and Solids. North Holland, Amsterdam, 1987.
C.R.A. Catlow, S.C. Parker, and M.P. Allen, editors. Computer Modeling of Fluids, Polymers and Solids., volume 293 of NATO ASI series C Kluwer. Dordrecht, 1990.
M. Meyer and V. Pontikis, editors.Computer Simulation in Material Science. volume 205 of NATO ASI series E Kluwer. Dordrecht, 1991.
M.P. Allen and D.J. Tildesley, editors. Computer Simulation in Chemical Physics., volume 397 of NATO ASI series C Kluwer. Dordrecht, 1993.
G. Galli and A. Pasquarello. First principles molecular dynamics.In M. P. Allen and D. J. Tildesley, editors, Computer Simulation in Chemical Physics, volume 397 of NATO ASI series C Kluwer. Dordrecht, 1993.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos. Iterative minimization techniques for ab-initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 64:1045, 1993.
D.K. Render and P.A. Madden. Molecular dynamics without effective potentials via the car-parrinello approach. Mol. Phys., 70:921, 1992.
L. Verlet. Computer “experiments” on classical fluids, i. thermodynamical properties of lennard-jones molecules. Phys. Rev., 159:98, 1967.
P.E. Blöchl and M. Parrinello. Adiabaticity in first-principles molecular dynamics. Phys. Rev. B, 45:9413, 1992.
A.P. Sutton, J.B. Pethica, H. Rafii-Tabar, and J.A. Nieminen. Electron Theory In Alloy Design, chapter Mechanical properties of metals at the nanometre scale. London: The Institute of Materials, 1992.
A.E. Carlsson. Beyond pair potentials in elemental transition metals and semicon¬ductors. In Henry Ehrenreich and David Turnbull, editors, Solid State Physics 43, volume 43. 1990.
K.W. Jacobsen, J.K. Norskov, and M.J. Puska. Interatomic interactions in the effective-medium theory. Phys. Rev. B, 35:7423, 1987.
F. Ercolessi, E. Tosatti, and M. Parrinello. Au(100) surface reconstruction. Phys. Rev. Lett, 57:719, 1986.
M.W. Finnis and J.E. Sinclair. A simple empirical n-body potential for transition metals. Phil. Mag. A, 50:45, 1984.
V. Rosato, M. Guillope, and B. Legrand. Thermodynamical and structural prop¬erties of fee transition metals using a simple tight-binding model. Phil Mag. A, 59:321, 1989.
N. Chetty, K. Stokbro, K.W. Jacobsen, and J.K. Nørskov. Ab-initio potentials for solids. Phys. Rev. B, 46:3798, 1992.
S.M. Foiles, M.I. Baskes, and M.S. Daw. Embedded-atom-method functions for the fee metals cu, ag, au, ni, pd, pt, and their alloys. Phys. Rev. B, 33:7983, 1986.
P.J. Feibelman. Diffusion barrier for ag adatom on pt(lll). Surf. Sci., 313:L801, 1994.
J.K. Nørskov. Covalent effects in the effective medium theory of chemical binding: Hydrogen heats of solution in the 3d metals. Phys. Rev. B, 26:2875, 1982.
M.I. Baskes, S.M. Foiles, and C.F. Melius. Dynamical calculation of low energy hydrogen reemission off hydrogen covered surfaces. Nucl. Mater., 145–147:339, 1987.
A.E. Carlsson, P.A. Fedders, and Charles W. Myles. Generalized embedded-atom format for semiconductors. Phys. Rev. B, 41:1247, 1990.
M.I. Baskes. Application of the embedded-atom method to covalent materials: A semi-empirical potential for silicon. Phys. Rev. Lett., page 2666, 1987.
Murray S. Daw and M.I. Baskes. Embedded-atom method: Derivation and application to impurities, surfaces and other defects in metals. Phys. Rev. B, 29:6443, 1984.
James H. Rose, John R. Smith, Francisco Guinea, and John Ferrante. Universal features of the equation of state of metals. Phys. Rev. B, 29:2963, 1984.
Enrico Clementi and Carla Roetti. Roothaan-hartree-fock atomic wave functions, basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, z ≤ 54. Atomic Data and Nuclear Data Tables, 14:177, 1974.
A.D. McLean and R.S. McLean. Roothaan-hartree-fock atomic wave functions slater basis set expansions for z = 55–92. Atomic Data and Nuclear Data Tables, 26:197, 1981.
M.J. Puska, R.M. Nieminen, and M. Manninen. Atoms embedded in an electron gas: Immersion energies. Phys. Rev. B, 24:3037, 1981.
C. Massobrio and P. Blandin. Structure and dynamics of ag clusters on pt(lll). Phys. Rev. B, 47:13687, 1993.
D.W. Basset and P.R. Webber. Diffusion of single adatoms of platinum, iridium and gold on platinum surfaces. Surf. Sci., 70:520, 1978.
S.C. Wang and Gert Ehrlich. Structure, stability and surface diffusion of clusters: irx/ir(lll). Surf. Sci., 239:301, 1990.
L. Hansen, P. Stoltze, K.W. Jacobsen, and J.K. Nørskov. Self-diffusion on copper surfaces. Phys. Rev. B, 44:6523, 1991.
W.K. Rilling, CM. Gilmore, T.D. Andreadis, and J.A. Sprague. An embedded-atom-method study of diffusion of an ag adatom on (111) ag. Can. J. Phys., 68:1035, 1990.
Holger Röder. Microscopic processes in heteroepitaxial growth: nucleation, growth and alloying of silver on the (111) surface of platinum. Thèse 1288, Lausanne, EPFL, 1994.
Michael I. Haftel. Surface reconstruction of platinum and gold and the embedded-atom model. Phys. Rev. B, 48:2611, 1993.
P. Blandin and P. Ballone. Diffusion of metal adatom on compact metal surfaces in the presence of defects and impurities. Surf. Sci., to be published.
J.K. Nørskov. Chemisorption on metal surfaces. Rep. Prog. Phys., 53:1253, 1990.
R.J. Madix, G. Erti, and K. Christmann. Preexponential factors for hydrogen desorption from single crystal metal surfaces. Chem. Phys. Lett., 62:38, 1979.
W. Eberhardt, F. Greuter, and E. W. Plummer. Bonding of h to ni, pd and pt surfaces. Phys. Rev. Lett, 46:1085, 1981.
R.W. McCabe and L.D. Schmidt. Binding states of co and h2 on clean and oxidized (111) pt. Surf. Sci., 65:181, 1977.
Martin Zinke-Allmang, Leonard C.Feldman, and Marcia H. Grabow. Clustering on surfaces. Surf. Sci. Reports, 16:377, 1992.
Christoph Romainczyk. Struktur und kinetic von reinen und silberbedeckten plati-noberflächen. Thèse 1289, Lausanne, EPFL, 1994.
P. Blandin, C. Massobrio, and P. Ballone. Nucleation and growth of metallic submonolayers on compact metal surfaces. Phys. Rev. B, 49:16637, 1994.
H. Röder, R. Schuster, H. Brune, and K. Kern. Monolayer-confined mixing at the ag — pt(lll) interface. Phys. Rev. Lett., 71:2086, 1993.
W.A. de Heer. The physics of simple metal clusters: experimental aspects and simple models. Rev. of Modern Phys., 65:611, 1993.
K.A. Jackson. First principles study of the structural and electronic properties of cu clusters. Phys. Rev. B, 47:9715, 1993.
U. Rothlisberger and W. Andreoni. Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insight from ab-initio molecular dynamics studies. J. Chem. Phys., 94:8129, 1991.
D. Vanderbilt. Soft self-consistent pseudopotetials in a generalized eigenvalue formalism. Phys. Rev. B, 41:7892, 1990.
A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt. Ab-initio molecular dynamics for d-electron systems: liquid copper at 1500k. Phys. Rev. Lett., 69:1982, 1992.
K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt. Car-parrinello molecular dynamics with vanderbilt ultrasoft pseudopotentials. Phys. Rev. B, 47:10142, 1993.
J.P. Perdew and A. Zunger. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B, 23:5048, 1981.
V. Bonacic-Koutecky, L. Cespiva, P. Fantucci, and J. Koutecky. Effective core potential-configuration interaction study of electronic structure and geometry of small neutral and cationic agn clusters: Predictions and interpretation of measured properties. J. Chem. Phys., 98:7981, 1993.
V. Bonacic-Koutecky, J. Pittner, C. Scheuch, M.F. Guest, and J. Koutecky. Quantum molecular interpretation of the adsorption spectra of na5, na6, and na7 clusters. J. Chem. Phys., 96:7938, 1992.
V. Bonacic-Koutecky, P. Fantucci, and J. Koutecky. Systematic ab-initio configuration-interaction study of alkali-metal clusters, ii. relation between electronic structure and geometry of small sodium clusters. Phys. Rev. B, 37:4369, 1988.
I. Moullet, J.L. Martins, F. Reuse, and J. Buttet. Static electric polarizabilities of sodium clusters. Phys. Rev. B, 42:11598, 1990.
C. Massobrio, A. Pasquarello, and R. Car. Structural and electronic properties of small copper clusters: a first principle study. Chem. Phys. Lett., to be published.
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Massobrio, C., Blandin, P. (1996). Classical and First Principles Molecular Dynamics Simulations in Material Science: Application to Structural and Dynamical Properties of Free and Supported Clusters. In: Gonis, A., Turchi, P.E.A., Kudrnovský, J. (eds) Stability of Materials. NATO ASI Series, vol 355. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0385-5_19
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