JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 132 / Issue 23 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 132, 234511 (2010); http://dx.doi.org/10.1063/1.3454907 (13 pages)

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry

Eva G. Noya1, Carlos Vega2, Jonathan P. K. Doye3, and Ard A. Louis4

1Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas (CSIC), Calle Serrano 119, 28026 Madrid, Spain
2Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, E-28040 Madrid, Spain
3Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom
4Rudolf Peierls Centre for Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP, United Kingdom

View MapView Map

(Received 26 March 2010; accepted 26 May 2010; published online 21 June 2010)

The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values of the range of the potential, with the aim of investigating the conditions under which a diamond crystal can be formed. We find that the diamond phase is never stable for our longer-ranged potential. At low temperatures and pressures, the fluid freezes into a body-centered-cubic solid that can be viewed as two interpenetrating diamond lattices with a weak interaction between the two sublattices. Upon compression, an orientationally ordered face-centered-cubic crystal becomes more stable than the body-centered-cubic crystal, and at higher temperatures, a plastic face-centered-cubic phase is stabilized by the increased entropy due to orientational disorder. A similar phase diagram is found for the shorter-ranged potential, but at low temperatures and pressures, we also find a region over which the diamond phase is thermodynamically favored over the body-centered-cubic phase. The higher vibrational entropy of the diamond structure with respect to the body-centered-cubic solid explains why it is stable even though the enthalpy of the latter phase is lower. Some preliminary studies on the growth of the diamond structure starting from a crystal seed were performed. Even though the diamond phase is never thermodynamically stable for the longer-ranged model, direct coexistence simulations of the interface between the fluid and the body-centered-cubic crystal and between the fluid and the diamond crystal show that at sufficiently low pressures, it is quite probable that in both cases the solid grows into a diamond crystal, albeit involving some defects. These results highlight the importance of kinetic effects in the formation of diamond crystals in systems of patchy particles.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHOD
    1. Model
    2. Solid structures
    3. Details of the simulations
  3. RESULTS
  4. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

crystal structure, crystal symmetry, crystallisation, diamond, enthalpy, entropy, phase diagrams

PACS

  • 61.66.Bi

    Elemental solids

  • 65.40.gd

    Entropy

  • 61.50.Ah

    Theory of crystal structure, crystal symmetry; calculations and modeling

  • 64.70.dg

    Crystallization of specific substances

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3454907

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. P. Sear, J. Chem. Phys. 111, 4800 (1999)JCPSA6000128000015154507000001.

    X. Song, Phys. Rev. E 66, 011909 (2002).

    N. M. Dixit and C. F. Zukoski, J. Chem. Phys. 117, 8540 (2002)JCPSA6000117000018008540000001.

    N. Kern and D. Frenkel, J. Chem. Phys. 118, 9882 (2003)JCPSA6000118000021009882000001.

    J. Chang, A. M. Lenhoff, and S. I. Sandler, J. Chem. Phys. 120, 3003 (2004)JCPSA6000120000006003003000001.

    D. Rosenbaum, P. C. Zamora, and C. F. Zukoski, Phys. Rev. Lett. 21, 1407 (1996).

    H. Liu, S. K. Kumar, and F. Sciortino, J. Chem. Phys. 127, 084902 (2007)JCPSA6000127000008084902000001.

    H. Liu, S. K. Kumar, F. Sciortino, and G. T. Evans, J. Chem. Phys. 130, 044902 (2009)JCPSA6000130000004044902000001.

    C. Gögelein, G. Nägele, R. Tuinier, T. Gibaud, A. Stradner, and P. Schurtenberger, J. Chem. Phys. 129, 085102 (2008)JCPSA6000129000008085102000001.

    X. Li, J. D. Gunton, and A. Chakrabarti, J. Chem. Phys. 131, 115101 (2009)JCPSA6000131000011115101000001.

    E. G. Noya, C. Vega, J. P. K. Doye, and A. A. Louis, J. Chem. Phys. 127, 054501 (2007)JCPSA6000127000005054501000001.

    A. W. Wilber, J. P. K. Doye, A. A. Louis, E. G. Noya, M. A. Miller, and P. Wong, J. Chem. Phys. 127, 085106 (2007)JCPSA6000127000008085106000001.

    A. W. Wilber, J. P. K. Doye, and A. A. Louis, J. Chem. Phys. 131, 175101 (2009)JCPSA6000131000017175101000001.

    A. W. Wilber, J. P. K. Doye, A. A. Louis, and A. C. F. Lewis, J. Chem. Phys. 131, 175102 (2009)JCPSA6000131000017175102000001.

    A. Giacometti, F. Lado, J. Largo, G. Pastore, and F. Sciortino, J. Chem. Phys. 131, 174114 (2009)JCPSA6000131000017174114000001.

    F. Sciortino, A. Giacometti, and G. Pastore, Phys. Rev. Lett. 103, 237801 (2009).

    C. Vega and E. G. Noya, J. Chem. Phys. 127, 154113 (2007)JCPSA6000127000015154113000001.

    E. G. Noya, M. M. Conde, and C. Vega, J. Chem. Phys. 129, 104704 (2008)JCPSA6000129000010104704000001.

    D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984)JCPSA6000081000007003188000001.

    J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, J. Chem. Phys. 112, 5339 (2000)JCPSA6000112000012005339000001.

    J. W. Schroer and P. A. Monson, J. Chem. Phys. 112, 8950 (2000)JCPSA6000112000020008950000001.

    D. A. Kofke, J. Chem. Phys. 98, 4149 (1993)JCPSA6000098000005004149000001.

    C. Vega and P. A. Monson, J. Chem. Phys. 109, 9938 (1998)JCPSA6000109000022009938000001.

    J. L. Aragones, E. G. Noya, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 127, 154518 (2007)JCPSA6000127000015154518000001.

    E. Whalley, J. Chem. Phys. 81, 4087 (1984)JCPSA6000081000009004087000001.

    E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004).

    F. Romano, E. Sanz, and F. Sciortino, J. Chem. Phys. 132, 184501 (2010)JCPSA6000132000018184501000001.


For access to citing articles, you need to log in.


Figures (10) Tables (6)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry
  2. The invariant constrained equilibrium edge preimage curve method for the dimension reduction of chemical kinetics
  3. Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials
  4. Irreversible adsorption of particles at random-site surfaces
  5. Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials
Go to AIP Home
Copyright © American Institute of Physics
close