Hostname: page-component-745bb68f8f-grxwn Total loading time: 0 Render date: 2025-02-04T14:05:48.145Z Has data issue: false hasContentIssue false
  • English
  • Français

Simulation of Crystal-Melt Interfaces for a System of Binary Hard Spheres

Published online by Cambridge University Press:  17 March 2011

Rachel Sibug-Aga  and
Brian B. Laird
Rachel Sibug-Aga
Affiliation:
Department of Chemistry, University of Kansas Lawrence, KS 66045, USA
Brian B. Laird
Affiliation:
Department of Chemistry, University of Kansas Lawrence, KS 66045, USA
Get access

Abstract

Crystal-melt interfaces of binary hard spheres are investigated using molecular-dynamics simulation. For a diameter ratio α=0.414, two crystal phases coexisting with the fluid are possible, depending on the pressure. At low pressures, the liquid coexists with a pure fcc crystal of the larger particle, while at high pressures a 1:1 binary crystal of “NaCl” type is the coexisting phase. For both of these systems, we study the structural and dynamical changes as the interface is traversed from bulk crystal to bulk fluid through the calculation of density and diffusion coefficient profiles. It is observed that the total width of the interfacial region is narrower in the “NaCl”/binary fluid interface than in the corresponding lower pressure fcc/binary fluid system.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 701: Symposium T – Statistical Mechanical Modeling in Materials Research , 2001 , T7.5.1
Copyright
Copyright © Materials Research Society 2002

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Laird, B. B., “Liquid-Solid Interfaces”, The Encyclopedia of Computational Chemistry, ed. Schleyer, P., Allinger, N. L., Clark, T., Collman, P. and Schaefer, H. F. (J. Wiley and Sons, New York, 1998).Google Scholar
2. Hansen, J. P. and McDonald, I. R., Theory of Simple Liquids (Academic Press Ltd., London, 1986) p.145.Google Scholar
3. Young, D. A., J. Chem. Phys. 98, 9819 (1993).Google Scholar
4. Laird, B. B., J. Chem. Phys. 115, 2889 (2001).Google Scholar
5. Kranendonk, G. T. and Frenkel, D., Mol. Phys. 72, 679 (1991).Google Scholar
6. Trizac, E., Eldridge, M. D. and Madden, P. A., Mol. Phys. 90, 675 (1997).Google Scholar
7. Cottin, X. and Monson, P. A., J. Chem. Phys. 102, 3354 (1995).Google Scholar
8. Eldridge, M. D., Madden, P. A., Pusey, P. N. and Bartlett, P., Mol. Phys. 84, 395 (1995).Google Scholar
9. Eldridge, M. D., Madden, P. A., Frenkel, D., Mol. Phys. 80, 987 (1993).Google Scholar
10. Eldridge, M. D., Madden, P. A., Frenkel, D., Mol. Phys. 79, 120 (1993).Google Scholar
11. Davidchack, R. L. and Laird, B. B., Mol. Phys. 97, 833 (1999).Google Scholar
12. Submitted to the Journal of Chemical Physics.Google Scholar
13. Rappaport, D. C., The Art of Molecular Dynamics Simulation (Cambridge University Press, New York, 1995).Google Scholar
14. Davidchack, R. L. and Laird, B. B., J. Chem. Phys. 108, 9452 (1998).Google Scholar