Abstract
The bonded forms of carbon in solid and liquid states have considerable variations with many characteristics which make them interesting for a wide range of researchers1–4. Nevertheless, outstanding questions concerning the properties of both non-crystalline and liquid carbon are yet unanswered; in particular, knowledge of the structural and electronic properties of the low density disordered phases, the nature of the liquid state and the melting mechanism — despite systematic investigations4 of the carbon phase diagram carried out in different fields, such as condensed matter physics1, astrophysics2 and geology3.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
See, e.g., (a) J. Robertson, Adv. Phys. 35:317 (1986) and references therein
J. Steinbeck, G. Braunstein, M.S. Dresselhaus, T. Venkatesan and D.C. Jacobson, J. Appl. Phys. 58:4374 (1985).
M. Ross, Nature, 292:435 (1981).
J.S. Dickey, W.A. Bassett, J.M. Bird and M.S. Weathers, Geology, 11:219 (1983)
D.A. Young and R. Groover, Nature (1988).
F.B. Bundy, J. of Geophys. Res. 85:6930 (1980)
J. Heremas, C.H. Olk, G.L. Eeseley, J. Steinbeck and G. Dresselhaus, Phys. Rev. Lett. 60:453 (1988).
g-C has low density (ρ = 101.5 gr.cm-3), while experiments (see, e.g., Ref. 1a) suggest that a-C has ρ = 1.8–2.7 gr.cm-3.
J. Fink, T. Muller-Heinzerling, J. Pfluger, A. Bubenzer, P. Koidl and G. Crecelius, Solid St. Comm. 47:687 (1983)
J. Fink, T. Muller-Heinzerling, J. Pfluger, B. Scheerer, B. Dischler, P. Koidl, A. Bubenzer and R.E. Sah, Phys. Rev. B 30:4713 (1984)
D. Wesner, S. Krummacher, R. Carr, T.K. Sham, M. Strongin, W. Eberhardt, S.L. Weng, G. Williams, M. Howells, F. Kampas, S. Heald and F.W. Smith, Phys. Rev. B 28:2152 (1983).
D.F.R. Mildner and J.M. Carpenter, J. Non-Cryst. Solids 47:391 (1982)
J. Kakinoki, K. Katada, T. Hanawa and T. Ino, Acta Cryst. 13:171 and 448 (1960); and ibid 18:578 (1965)
B.T. Boiko, L.S. Palatnik and A.S. Derevyanchenko, Sov. Physics Doklady, 13:237 (1968)
L. Cervinka, F.P. Dousek and J. Jansta, Phil. Mag. B 51:604 (1985).
A.L. Ritter, J.R. Dennison and R. Jones, Phys. Rev. Lett. 53:2054 (1984)
Y.Y. Wnag, A.L. Ritter, T.J. Fabish and J.A. Nemetz, Bull. Amer. Phys.Soc. 33:354 (1988)
C. Gao, A.L. Ritter, T.J. Basish and J.A. Nemetz, Bull. Amer. Phys. Soc. 33:354 (1988).
F.P. Bundy, J. Chem. Phys. 38:631 (1963).
T. Venkatesan, D.C. Jacobsin, J.M. Gibson, B.S. Elman, G. Braunstein, M.S. Dresselhaus and G. Dresselhaus, Phys. Rev. Lett. 53:360 (1984).
A.M. Malvezzi, N. Bloenbergen and C.Y. Huang, Phys. Rev. Lett. 57:146 (1986)
E.A. Chauchard, C.E. Lee and C.Y. Huang, Appl. Phys.Lett. 50:812 (1987).
G.J. Schoessow, Phys. Rev. Lett. 21:738 (1968)
N.S. Fateeva and L.F. Vereshchagin, JEPT Lett. 13:119 (1971).
H.R. Leider, O.H. Krikorian and D.A. Young, Carbon 11:555 (1973).
See, e.g., R.B. Heimann, J. Kleinman and N.M. Salansky, Nature. 306:164 (1983).
A.G. Whittaker, Nature 276:695 (1978); Science. 200:763 (1978) and ibid, 229:485 (1985).
P.P.K. Smith and P.R. Buseck, Science 216:985 (1982) and ibid, 229:487 (1985).
G. Galli, R.M. Martin, R. Car and M. Parrinello, Phys. Rev. Lett., 62:555 (1989).
R. Car and M. Parrinello, Phys. Rev. Lett. 55:2471 (1985).
S. Nosé, Mol Phys. 52:255 (1984) and J. Chem. Phys. 81:511 (1984)
W.G. Hoover, Phys. Rev.A 31:1695 (1985).
L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48:1425 (1982).
sp, sp 2 and sp 3 sites designates 2, 3 and 4 coordinated atoms, respectively. We have defined the coordination by considering neighbor atoms to lie at a distance less than the first minimum of the pair correlation function g(r).
The bond lengths in the crystal structures have been obtained with the same kinetic energy cut-off as that adopted for a-C, which leads to an overestimate of the corresponding experimental values of about 2%, if Ecut = 32 Ry is used.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1989 Plenum Press, New York
About this chapter
Cite this chapter
Galli, G., Martin, R.M., Car, R., Parrinello, M. (1989). Ab-Initio Study of Amorphous and Liquid Carbon. In: Vitek, V., Srolovitz, D.J. (eds) Atomistic Simulation of Materials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5703-2_17
Download citation
DOI: https://doi.org/10.1007/978-1-4684-5703-2_17
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-5705-6
Online ISBN: 978-1-4684-5703-2
eBook Packages: Springer Book Archive