Intrinsic long-range bond-order potential for carbon: Performance in Monte Carlo simulations of graphitization

We propose a bond order potential for carbon with built-in long-range interactions. The potential is defined as the sum of an angular and coordination dependent short-range part accounting for the strong covalent interactions and a radial long-range part describing the weak interactions responsible, e.g., for the interplanar binding in graphite. The short-range part is a Brenner type of potential, with several modifications introduced to get an improved description of elastic properties and conjugation. Contrary to previous long-range extensions of existing bond order potentials, we prevent the loss of accuracy by compensating for the additional long-range interactions by an appropriate parametrization of the short-range part. We also provide a short-range bond order potential. In Monte Carlo simulations our potential gives a good description of the diamond to graphite transformation. For thin (111) slabs graphitization proceeds perpendicular to the surface as found in ab initio simulations, whereas for thick layers we find that graphitization occurs layer by layer.

[1]  H. G. Smith,et al.  Lattice Dynamics of Pyrolytic Graphite , 1972 .

[2]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[3]  S. Stuart,et al.  A reactive potential for hydrocarbons with intermolecular interactions , 2000 .

[4]  Jian-Sheng Wang,et al.  Reconstruction of Si(001) and adsorption of Si adatoms and ad-dimers on the surface: Many-body potential calculations , 2001 .

[5]  Scholze,et al.  Structure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face. , 1996, Physical review. B, Condensed matter.

[6]  Cohen,et al.  Pseudopotential total-energy study of the transition from rhombohedral graphite to diamond. , 1986, Physical review. B, Condensed matter.

[7]  E. Kaxiras,et al.  Environment-dependent interatomic potential for bulk silicon , 1997, cond-mat/9704137.

[8]  M. Baskes,et al.  Application of the embedded-atom method to covalent materials: A semiempirical potential for silicon. , 1987, Physical review letters.

[9]  Ager,et al.  Quantitative measurement of residual biaxial stress by Raman spectroscopy in diamond grown on a Ti alloy by chemical vapor deposition. , 1993, Physical review. B, Condensed matter.

[10]  H. A. Rafizadeh,et al.  Dispersion Curves and Elastic Constants of Graphite , 1973 .

[11]  Donald W. Brenner,et al.  Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations , 1998 .

[12]  E. Kaxiras,et al.  INTERATOMIC POTENTIAL FOR SILICON DEFECTS AND DISORDERED PHASES , 1997, cond-mat/9712058.

[13]  J. Tersoff,et al.  New empirical model for the structural properties of silicon. , 1986, Physical review letters.

[14]  Abell.  Empirical chemical pseudopotential theory of molecular and metallic bonding. , 1985, Physical review. B, Condensed matter.

[15]  J. Tersoff,et al.  New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.

[16]  R. Car,et al.  A microscopic model for surface-induced diamond-to-graphite transitions , 1996, Nature.

[17]  M. Yin,et al.  Will diamond transform under megabar pressures , 1983 .

[18]  J. Tersoff,et al.  Empirical interatomic potential for carbon, with application to amorphous carbon. , 1988, Physical review letters.

[19]  G. Galli,et al.  Liquid-liquid phase transition in elemental carbon: a first-principles investigation. , 2002, Physical review letters.

[20]  D. Pettifor,et al.  New many-body potential for the bond order. , 1989, Physical review letters.

[21]  Pandey,et al.  Energetics of defects and diffusion mechanisms in graphite. , 1988, Physical review letters.

[22]  M. Yin,et al.  Structural theory of graphite and graphitic silicon , 1984 .

[23]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[24]  J. Schermer,et al.  CVD diamond deposition on steel using arc-plated chromium nitride interlayers , 2002 .

[25]  Nelson,et al.  Semiempirical modified embedded-atom potentials for silicon and germanium. , 1989, Physical review. B, Condensed matter.

[26]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[27]  Vladimir L. Kuznetsov,et al.  Theoretical study of the formation of closed curved graphite-like structures during annealing of diamond surface , 1999 .

[28]  David G. Pettifor,et al.  ANALYTIC BOND-ORDER POTENTIALS BEYOND TERSOFF-BRENNER. II. APPLICATION TO THE HYDROCARBONS , 1999 .

[29]  D. G. Pettifor,et al.  Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory , 1999 .

[30]  N. Marks.  Generalizing the environment-dependent interaction potential for carbon , 2000 .

[31]  Annalisa Fasolino,et al.  Monte Carlo simulations of carbon-based structures based on an extended Brenner potential , 2001 .

[32]  Pantelides,et al.  Mechanism of self-diffusion in diamond. , 1988, Physical review letters.

[33]  M. Seal.  Graphitization of Diamond , 1960, Nature.

[34]  Weber,et al.  Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.

[35]  L. Girifalco,et al.  Energy of Cohesion, Compressibility, and the Potential Energy Functions of the Graphite System , 1956 .

[36]  J. Tersoff,et al.  Empirical interatomic potential for silicon with improved elastic properties. , 1988, Physical review. B, Condensed matter.

[37]  T. Çagin,et al.  Generalized extended empirical bond-order dependent force fields including nonbond interactions , 1999 .

[38]  J. Angus,et al.  Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface , 1996 .