Abstract
Basic understanding of the structure and dynamics of materials and their properties often requires knowledge on a microscopic level of the underlying energetics and interaction mechanisms, whose consequences we observe and measure. Answers to material science problems are in principle possible, embodied in solutions to the Schrodinger equation subject to the appropriate boundary conditions. However, the full implementation of such a program is impossible for most (one may dare say all) material science and condensed matter systems and we must resort to various approximations and simplification. The degree of microscopic detail with which we probe physical phenomena is determined mainly by the resolution of our experimental tools, by the ability to found the theoretical analysis on microscopic principles and by the complexity, hence solubility, of the model. In constructing theoretical models of complex material systems we must apply rigorous standards of testing and assessment as to the validity and accuracy of the proposed model. Frequently we rely at this stage on the accessibility and availability of experimental data with sufficient resolution (either as a source of values for some of the model parameters or for comparative purposes) and by the level of simplifications, dictated by considerations of feasibility and practicality, which render the model soluble. In many situations the level of complexity of the model, which is necessary in order to describe faithfully the physical phenomena, is such that analytical approaches fail to provide a solution. In these situations, which include the majority of material systems and phenomena, the use of computer-based methods [1–6] is essential.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
U. Landman et al., Mat. Res. Soc. Symp. Proc. Vol. 63 (MRS, Boston, 1985), p. 273; see also other articles in this volume.
F. F. Abraham, Adv. Phys. 35, 1 (1986); J. Vac. Sci. Technol. B2, 534 (1984).
MRS Bull. Volume XIII (2), February 1988, p. 14-39.
U. Landman, R. N. Barnett, C. L. Cleveland, J. Luo, D. Scharf and J. Jortner, in “Few-Body Systems and Multiparticle Dynamics”, Ed. D. A. Micha, AIP Conf. Proc. 162 (AIP, New York, 1987), p. 200.
D. W. Heerman, “Computer Simulation Methods” (Springer, Berlin, 1986).
“Computer Simulations of Solids”, Eds. C. R. A. Catlow and W. C. Machord (Springer, Berlin, 1982).
U. Landman, “Path-Integral and Real-Time Dynamic Simulations of Quantum Systems”, this volume.
G. C. Maitland, M. Rigby, E. B. Smith and W. A. Wakeham, “Intermolecular Forces”, (Clarendon, Oxford, 1981).
M. J. Sangster and M. Dixson, Adv. Phys. 25, 247 (1976).
P. N. Keating, Phys. Rev. 145, 637 (1966).
F. H. Stillinger and T. A. Weber, Phys. Rev. B31, 5262 (1985).
See, e.g., W. A. Harrison, “Pseudopotentials in the Theory of Metals” (Benjamin, Reading, Mass., 1966).
R. N. Barnett, C. L. Cleveland and U. Landman, Phys. Rev. Lett. 54, 1679 (1985).
R. N. Barnett, C. L. Cleveland and U. Landman, Phys. Rev. Lett. 55, 2035 (1985).
K. W. Jacobsen, J. K. Norskov and M. J. Puska, Phys. Rev. B 35, 7423 (1987).
See M. Baskas, M. Daw, B. Dodson and S. Foils in reference 3, p. 28.
P. Stoltze, J. K. Norskov and U. Landman, “Disordering and Melting of Aluminum Surfaces”, Phys. Rev. Lett. 61, 440 (1988).
See citations in reference 19.
U. Landman, W. D. Luedtke, R. N. Barnett, C. L. Cleveland, M. W. Ribarsky, E. Arnold, S. Ramesh, H. Baumgart, A. Martinez and B. Khan, Phys. Rev. Lett. 56, 155 (1986).
F. F. Abraham and J. Q. Broughton, Phys. Rev. Lett. 56, 734 (1986).
U. Landman, W. D. Luedtke, M. W. Ribarsky, R. N. Barnett, and C. L. Cleveland, “Molecular-Dynamics Simulations of Epitaxial Growth from the Melt. I. Si (100) and II. Si(111)”, Phys. Rev. B37, 4637, 4647 (1988).
See also earlier MD studies of liquid-phase epitaxy: U. Landman, R. N. Barnett, C. L. Cleveland and R. H. Rast, J. Vac. Sci. Technol. A3, 1574 (1985)
U. Landman, C. L. Cleveland and C. S. Brown, Phys. Rev. Lett. 45, 2032 (1980) and in “Nonlinear Phenomena of Phase Transitions and Instabilities”, Ed. T. Riste (Plenum, New York, 1982), p. 379.
M. Faraday, Phil. Trans. 147, 145 (1957).
For a recent review see H. J. Leamy, G. H. Gilmer, and A. G. Dirks, in “Current Topics in Materials Science”, Ed. E. Kaldis (North-Holland, Amsterdam, 1980), Vol. 6, Chap. 4.
B. R. Appelton, R. A. Zuhr, T. S. Noggle, N. Herbots and S. J. Pennycook in “Beam-Solid Interactions and Transient Processes”, Eds. M. O. Thompson, S. T. Picraux and J. S. Williams (MRS Symp. Proc. 74, Pittsburgh, PA, 1987), p. 45.
M. Schneider, J. K. Schuller and A. Rahman, Phys. Rev. B36, 1340 (1987).
P. A. Taylor and B. W. Dodson, Phys. Rev. B36, 1355 (1987)
B. W. Dodson, Phys. Rev. B36, 1068 (1987).
W. D. Luedtke and U. Landman, Phys. Rev. B (to be published, 1988).
W. D. Luedtke and U. Landman, “Preparation and Melting of Amorphous Silicon by Molecular Dynamics Simulations”, Phys. Rev. B37, 4656 (1988).
J. Luo, U. Landman and J. Jortner, in “Physics and Chemistry of Small Clusters”, Ed. P. Jena, B. K. Rao and S. N. Khanna (Plenum, New York, 1987), p. 201; see also article by R. S. Berry et al., in the above reference p. 185, for MD studies of the melting and freezing of rare-gas clusters.
U. Landman, W. D. Luedtke, C. L. Cleveland and R. N. Barnett (to be published).
G. Binnig and H. Rohrer, IBM J. Res. Develop. 30, 355 (1986).
G. Binnig, C. F. Quate and Ch. Gerber, Phys. Rev. Lett. 56, 930 (1986).
P. K. Hansma and J. Tersoff, App. Phys. Rev. (1986).
U. Landman, W. D. Luedtke and A. Nitzan, Phys. Rev. Lett, (to be published, 1988).
J. W. M. Frenken and J. F. van der Veen, Phys. Rev. Lett. 54, 134 (1985)
B. Pluris, A. W. van der Gon, J. W. M. Frenken and J. F. van der Veen, Phys. Rev. Lett. (1987).
P. von Blackenhagen, W. Schommers and V. Voegele, J. Vac. Sci. Technol. A5, 649 (1987).
H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
J. R. Ray and A. Rahman, J. Chem. Phys. 80, 4423 (1984).
For an extension to metallic systems see ref. 13.
See reviews by S. Yip and M. Parrinello in “Molecular-Dynamics Simulations of Statistical-Mechanical Systems”, Fermi School, XCVII Corso, (Soc. Ital. di Fisica, Bologna, 1986).
See recent reviews by D. J. Evans and G. P. Morriss, Comput. Phys. Rep. 1, 297 (1984).
D. J. Evans and W. G. Hoover, Ann. Rev. Fluid Mech. 18, 243 (1986).
M. W. Ribarsky and U. Landman in “Approaches to Modeling of Friction and Wear”, Eds. F. F. Ling and C. H. T. Pan, (Springer-Verlag, New York, 1988), p. 159.
M. W. Ribarsky and U. Landman, “MD Simulations of Stress and Strain Processes”, J. Appl. Phys. (1988).
S. Sutton, M. W. Ribarsky and U. Landman, “MD Simulations of Shear Flow”, J. Chem. Phys. (1988).
C. L. Cleveland, “New Equations of Motion for Molecular Dynamics Systems that Change Shape”, J. Chem. Phys. (1988).
H. A. Barnes, “Dispersion Rheology”, (Roy. Soc. Chem., London, 1988).
D. M. Heyes, Mol. Phys. 57, 1265 (1986).
D. Srolovitz, T. Egami and V. Vitek, Phys. Rev. B24, 693 (1981).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1988 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Landman, U. (1988). Molecular Dynamics Simulations in Material Science and Condensed Matter Physics. In: Landau, D.P., Mon, K.K., Schüttler, HB. (eds) Computer Simulation Studies in Condensed Matter Physics. Springer Proceedings in Physics, vol 33. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93400-1_12
Download citation
DOI: https://doi.org/10.1007/978-3-642-93400-1_12
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-93402-5
Online ISBN: 978-3-642-93400-1
eBook Packages: Springer Book Archive