Order parameter by instantaneous normal mode analysis for melting behaviour of cluster Ag17Cu2

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Tang, Pin-Han^1 ; Wu, Ten-Ming^1 ; Lai, S.K.^2

Institute of Physics, National Chiao-Tung University, Hsinchu 300, Taiwan^1

Complex Liquid Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan^2

关键词: Bimetallic clusters;    Brownian;    Instantaneous normal modes;    Molecular dynamics simulations;    Order parameter;    Projected density of state;    Temperature range;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012026/pdf
DOI  :  10.1088/1742-6596/454/1/012026

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We perform isothermal Brownian-type molecular dynamics simulations with the Gupta potential for bimetallic cluster Ag17Cu2from 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.