Order parameter by instantaneous normal mode analysis for melting behaviour of cluster Ag 17 Cu 2

Pin Han Tang, Ten-Ming Wu, S. K. Lai

Research output: Contribution to journalConference articlepeer-review

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Abstract

We perform isothermal Brownian-type molecular dynamics simulations with the Gupta potential for bimetallic cluster Ag 17 Cu 2 from T=0 to 1500K, across the temperature range associated with the melting behaviour determined by the specific heat of the cluster. We also use the instantaneous normal mode (INM) analysis to dissect dynamics of the cluster. In terms of the projected density of states of the vibrational INMs, we propose a new order parameter that specifically describes the melting behaviour of the cluster. The calculated result of our order parameter is consistent with the information inferred from the specific heat data.

Original languageEnglish
Article number012026
JournalJournal of Physics: Conference Series
Volume454
Issue number1
DOIs
StatePublished - 1 Jan 2013
Event24th IUPAP Conference on Computational Physics, IUPAP-CCP 2012 - Kobe, Japan
Duration: 14 Oct 201218 Oct 2012

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