Hostname: page-component-7dd5485656-bvgqh Total loading time: 0 Render date: 2025-10-30T04:20:00.119Z Has data issue: false hasContentIssue false
  • English
  • Français

Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

Published online by Cambridge University Press:  23 May 2016

Graeme J. Ackland
Graeme J. Ackland*
Affiliation:
School of Physics and Astronomy, The University of Edinburgh, JCMB, Kings Buildings, Mayfield Road, Edinburgh EH9 3FD
*
*(Email: gjackland@ed.ac.uk)
Get access

Abstract

Long wavelength acoustic phonons are normally weakly coupled to other vibrational modes in a crystalline system. This is particularly problematic in molecular dynamics calculations where vibrations at the system-size scale are typically excited at initiation. The equilibration time for these vibrations depends on the strength of coupling to other modes, so is typically very long. A very simple deterministic method is presented which removes this problem. Examples of equilibration in lithium and a martensitic phase transition in sodium are used to demonstrate the method.

Keywords

Liphase transformationNa

Information

Type
Articles
Information
MRS Advances , Volume 1 , Issue 42: Energy and Environment , 2016 , pp. 2857 - 2865
Copyright
Copyright © Materials Research Society 2016 

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.)

Article purchase

Temporarily unavailable

References

REFERENCES

Parrinello, M. and Rahman, A., Phys. Rev. Lett. 45,1196 (1980).CrossRefGoogle Scholar
Nose, S., 1984. J. Chem. Phys. 81, 511 (1984).CrossRefGoogle Scholar
Cleveland, C.L., J. Chem. Phys. 89, 4987 (1989)CrossRefGoogle Scholar
Nose, S. and Klein, M., Mol Phys 50, 1055 (1983).CrossRefGoogle Scholar
Wentzcovitch, R.M., Phys. Rev. B 44, 2358 (1991)CrossRefGoogle Scholar
Ackland, G.J., D'Mellow, K, Daraszewicz, S.L., Hepburn, D.J., Uhrin, M and Stratford, K. Comp. Phys. Comm., 182 2587 (2011)CrossRefGoogle Scholar
Nichol, A., Ackland, G. J., Phys. Rev. B in press; http://arxiv.org/abs/1601.06701 (accessed March 15th 2016)Google Scholar
Han, S, Zepeda-Ruiz, LA, Ackland, GJ, Car, R, Srolovitz, DJ J. Appl. Phys. 93, 3328 (2003)CrossRefGoogle Scholar
Pinsook, U, Ackland, G.J. Phys. Rev. B 59, 13642 (1999)CrossRefGoogle Scholar