Abstract
In this work, formation of diamond coating is studied using large-scale molecular dynamics (MD) simulation. The diamond coating is studied to explore how and to what extent the temperature and pressure affects the deposition structure. To analyze the coating results, the radial distribution function and the fraction of diamond (sp3 bonds) is calculated. It is found that the sp3 fraction in the deposition structure increases with the temperature and pressure. When the pressure becomes large enough (10 GPa), the effect of the pressure on the coating structure is quite small and the sp3 fraction tends to be constant.
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References
J. Ishikawa, Y. Takeiri, K. Ogawa T. Takagi: Transparent carbon film prepared by mass-separated negative-carbon-ion-beam deposition. J. Appl. Phys. 61, 2509 1987
D.R. McKenzie, D. Muller B.A. Pailthorpe: Compressive-stress-induced formation of thin-film tetrahedral amorphous carbon. Phys. Rev. Lett. 67, 773 1991
D.L. Pappas, K.L. Saenger, J. Bruley, W. Krakow, J.J. Cuomo, T. Gu R.W. Collins: Pulsed laser deposition of diamond-like carbon films. J. Appl. Phys. 71, 5675 1992
Q. Wei, Z.Y. Pan, Z.J. Li, Z.X. Zhang, L.K. Zang, Y.X. Wang, X.S. Ye, T. Bai, C. Wang J.R. Liu: Impact-energy dependence of atomic mobility in diamond-like carbon film growth. Phys. Rev. B 68, 235408 2003
A.J. Du, Z.Y. Pan, Y.K. Ho, Z. Huang Z.X. Zhang: Memory effect in the deposition of C20 fullerenes on a diamond surface. Phys. Rev. B 66, 035405 2002
H.U. Jäger K. Albe: Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films. J. Appl. Phys. 88, 1129 2000
J. Tersoff: Empirical interatomic potential for carbon, with applications to amorphous carbon. Phys. Rev. Lett. 61, 2879 1988
J. Tersoff: New empirical approach for the structure and energy of covalent systems. Phys. Rev. B 37, 6991 1988
D.W. Brenner: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Phys. Rev. B 42, 9458 1990
M.P. Allen D.J. Tildesley: Computer Simulation of Liquids Clarendon Press Oxford 1987
M.A. Tamor, W.C. Vassell K.R. Carduner: Atomic constraint in hydrogenated “diamond-like” carbon. Appl. Phys. Lett. 58, 592 1991
A. Grill V. Patel: Characterization of diamond-like carbon by infrared spectroscopy. Appl. Phys. Lett. 60, 2089 1992
W.J. Li, Z.R. Song, Y.H. Yu, X. Wang, S.C. Zou D.S. Shen: sp3/sp2 ratio in amorphous-carbon thin film by spectroscopic ellipsometry. J. Appl. Phys. 94, 284 2003
D. Chen, G.Y. Jing A. Wei: The determination of sp3 fraction in tetrahedral amorphous carbon films by Raman and x-ray photoelectron spectroscopy. Int. J. Mod. Phys. B 16, 4413 2002
Acknowledgment
Support for this work from Office of Naval Research (ONR) through the Multidisciplinary University Research Initiative (MURI) grant is gratefully acknowledged.
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Nomenclature
- \(\bar B\), B
-
empirical bond-order function
- D
-
nearest-neighboring distance among atoms
- f
-
function to restrict the pair potential to nearest neighbors
- F
-
force applied to atoms
- Eb
-
Tersoff–Brenner potential energy
- Gc
-
function associated with bond angles
- m
-
atomic mass
- N
-
number of atoms
- r
-
position of the atom
- R(e)
-
equilibrium distance
- t
-
time
- VA
-
attractive potential energy
- VR
-
repulsive potential energy
- α
-
sp3 fraction
- ф
-
potential energy
- i, j
-
index of atoms
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Zhong, Z., Wang, X. & Feng, X. Effects of pressure and temperature on sp3 fraction in diamondlike carbon materials. Journal of Materials Research 22, 2770–2775 (2007). https://doi.org/10.1557/JMR.2007.0344
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DOI: https://doi.org/10.1557/JMR.2007.0344