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

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References

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