Abstract
A simulation methodology for the synthesis of polycrystalline, ionic thin films is developed. The method involves the preparation of a polycrystalline substrate onto which a thin film is subsequently grown by crystallization from the melt. A detailed structural analysis of a textured sixteen-grain FeO film, with a grain size of approximately 4.7 nm, shows that the interiors of the grains are almost perfect single crystals with only a very few vacancies and no interstitials. The grains are delineated by 〈001〉 tilt grain boundaries; as expected, the low-angle grain boundaries in the film consist of arrays of dislocations, while the high-angle grain boundaries are relatively narrow and well ordered.
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References
W. Weppner and H. Schubert, in Advances in Ceramics; Vol. 24: Science and Technology of Zirconia III, edited by S. Somiya, N. Yamamoto, and H. Yanagida (The American Ceramic Society, Inc., Westerville, OH, 1988), p. 837.
S.P.S. Badwal and J. Dernnan, J. Mater. Sci. 22, 1231 (1987).
T.K. Gupta, J. Am. Ceram. Soc. 73, 1817 (1990).
D.K. Fork, F. Armani-Leplingards, and J.J. Kingston, MRS Bulletin 21, 53 (1996).
O. Auciello, J.F. Scott, and R. Ramesh, Physics Today 51, 21 (1998).
W.P. Parks, W.Y. Lee, and I.G. Wright, Proceedings of the Thermal Barrier Coating Workshop, Westlake, OH (1995) (DOE Report Conf-9503150-1).
Conference on Lattice Defects in Ionic Crystals, J. de Physiq. Colloq. 6, 1980.
H. Ogawa, F. Wakai, and Y. Waseda, Molec. Sim. 18, 179 (1996).
R. Kalia, A. Nakano, K. Tsuruta, and P. Vashishta, Phys. Rev. Lett. 78, 689 (1997).
L. Greengard and V. Rokhlin, J. Comput. Phys. 73, 325 (1987).
J. Greengard, Science 265, 909 (1994).
H.Y. Wang and R. LeSar, J. Chem. Phys. 105, 4173 (1996).
D. Wolf, P. Keblinski, S.R. Phillpot, and J. Eggebrecht, J. Chem. Phys, in press.
S.R. Phillpot, D. Wolf, and H. Gleiter, J. Appl. Phys. 78, 847 (1995).
P. Keblinski, D. Wolf, S.R. Phillpot, and H. Gleiter, Scripta Metall. (1998), submitted.
P. Keblinski, S.R. Phillpot, D. Wolf, and H. Gleiter, Acta Mater. 45, 987 (1997).
P.P. Ewald, Ann. Physik 64, 253 (1921).
M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Oxford Scientific Publications, Oxford, 1987).
J.P. Hansen and I.R. McDonald, Phys. Rev. A 11, 2111 (1975).
H.M. Evjen, Phys. Rev. 39, 672 (1932).
C. Kittel, Introduction to Solid State Physics, 3rd edition (Wiley and Sons, New York, 1967), pp. 94–96.
J.H.R. Clarke, W. Smith, and L.V. Woodcock, J. Chem. Phys. 84, 2230 (1984).
L.V. Woodcock, Advances in Moleten Salt Chemistry, Vol. 3, edited by B.J.G. Mamantov and G.P. Smith (Plenum, New York, 1975), p. 1.
D. Wolf, Phys. Rev. Lett. 68, 3315 (1992).
D. Wolf, Springer Proc. in Physics 80, 57 (1995).
D.E. Parry, Surf. Sci. 49, 433 (1975).
D. Fincham, Molec. Simul. 13, 1 (1994).
R. Dieckmann, J. Phys. Chem. Sol. 59, 507 (1998).
M.J.L. Sangster and A.M. Stoneham, Phil. Mag. B 43, 597 (1981).
C.R.A. Catlow, W.C. Mackrodt, M.J. Norgett, and A.M. Stoneham, Phil. Mag. 35, 177 (1977).
C.R.A. Catlow and B.E.F. Fender, Phil. Mag. 8, 3267 (1975).
C.R.A. Catlow, B.E.F. Fender, and D.G. Muxworthy, J. de Phys. Colloq C7, C7, 67 (1977).
M. Parrinello and A. Rahman, Journal of Applied Physics 52, 7182 (1981).
C.R.A. Catlow, I.D. Faux, and M.J. Norgett, J. Phys. C 9, 419 (1976).
W.C. Mackrodt and R.F. Stewart, J. Phys. C 12, 431 (1979).
See for example and P.A. Cox, Transition Metal Oxides: An Introduction to Their Electronic Structure and Properties (Oxford University Press, Oxford, 1995), Vol. 27.
F.C. Frank, Symposium on the Plastic Deformation of Crystalline Solids (Office of Naval Research, Pittsburgh, PA, 1950).
A.P. Sutton and R.W. Balluffi, Interfaces in Crystalline Materials (Oxford University Press, Oxford, 1995).
K.L. Merkle and D.J. Smith, Ultramicroscopy 22, 57070 (1987).
F.C. Frank, Physica 15, 131 (1949).
J.P. Hirth and J. Lothe, Theory of Dislocations, 2nd edition (John Wiley, New York, 1982).
K.L. Merkle and D.J. Smith, Phys. Rev. Lett. 59, 2887 (1987).
D.M. Duffy and P.W. Tasker, Phil. Mag. A 47, 817 (1983).
D. Wolf, in Materials Interfaces: Atomic-Level Structure and Properties, edited by D. Wolf and S. Yip (Chapman & Hall, London, 1992).
K.L. Merkle, Interface Science 2, 311 (1995).
D.M. Duffy and P.W. Tasker, Phil. Mag. A 50, 143 (1984).
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Phillpot, S., Keblinski, P., Wolf, D. et al. Synthesis and Characterization of a Polycrystalline Ionic Thin Film by Large-Scale Molecular-Dynamics Simulation. Interface Science 7, 15–31 (1999). https://doi.org/10.1023/A:1008782230777
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DOI: https://doi.org/10.1023/A:1008782230777