Molecular Dynamics Study of Dynamic Criteria of a Nanoalloy in a Melting Process
کد مقاله : 1035-PHYSCHEM20
نویسندگان:
فاطمه آرین فر *، حسن به نژاد
معاونت دانشجویی دانشگاه تهران
چکیده مقاله:
The operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations using the Gupta multiparticle potential and the nonergodicity of simulations is removed by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The dynamic criteria (VACF and power spectrum curves) show that the similarity in the behavior of the atoms increases as the temperature increases.The operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations using the Gupta multiparticle potential and the nonergodicity of simulations is removed by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The dynamic criteria (VACF and power spectrum curves) show that the similarity in the behavior of the atoms increases as the temperature increases.
کلیدواژه ها:
: Molecular dynamic simulation, Au15Ag40 nanoalloy, Gupta multiparticle potential, Dynamic criteria.
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