Skip to main content Accessibility help
×
Home

Molecular Dynamics Studies of the Melting of Copper with Vacancies amd Dislocations at High Pressures

  • Clarence C Matthai (a1) and Jessica Rainbow (a1)

Abstract

Molecular dynamics simulations of the melting process of bulk copper were performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) with the interatomic potentials being described by the embedded atom method. The aim of the study was to understand the effects of high pressures and defects on the melting temperature. The simulations were visualised using Visual Molecular Dynamics (VMD). The melting temperature of a perfect copper crystal, was found to be slightly higher than the experimentally observed value. The melting temperature as a function of pressure was determined and compared with experiment. Point and line defects, in the form of dislocations, were then introduced into crystal and the new melting temperature of the crystal determined. We find that the melting temperature decreases as the defect density is increased. Additionally, the slope of the melting temperature curve was found to decrease as the pressure was increased while the vacancy formation energy increases with pressure.

Copyright

Corresponding author

References

Hide All
1. Lindemann, F. A., Z. Phys. 11 609 (1910).
2. March, N. H., Chulkov, E. V., Echenique, P. M. and Matthai, C. C., Phase Transitions 83 1085 (2010)
3. Simon, F. E. and Glatzel, G, Z. Anorg. Allg. Chem. 178 309 (1929).
4. Bundy, F. P. and Strong, H. M., in Solid State Physics 13, edited Seitz, F. and Turnbull, D. (Academic Press, New York, 1962), p. 81.
5. Matthai, C.C. and March, N.H., Philos. Mag. Lett. 87 475 (2007).
6. Burakovsky, L., Preston, D. L. and Silbar, R. R., J. Appl. Phys. 88 6294 (2000).
7. LAMMPS Molecular Dynamics Simulator (2016). Available at: http://lammps.sandia.gov (accessed 19 April 2016).
8. Mei, J., Davenport, J. W., Fernardo, G. W., Phys. Rev. B: Condens.Matter, 43 4653 (1991).
9. Brand, H., Dobson, D. P., Vocaldo, L. and Wood, I. G., High Press. Res. 26 185 (2006).
10. Japel, S., Schwager, B., Boehler, R. and Ross, M., Phys. Rev. Lett. 95 167801 (2005).
11. Frolov, T., Olmstead, D. L., Asta, M. and Mishin, Y., Nat. Commun. 4 1899 (2013).
12. Frolov, T., Asta, M and Mishin, Y., Phys Rev B 92 020103 (2015).
13. von Alfthan, S., Haynes, P. D., Kaski, K. and Sutton, A. P., Phys. Rev. Lett. 96, 055505 (2006).

Keywords

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed