Melting behavior of one-dimensional zirconium nanowire

摘要

In this paper,we analyze the melting behavior of zirconium nanowire using the reuslts of a series of molecualr dynamics simulations.Our calcualtion employs a well-fitted,tight-binding many-body potential for zirconium atoms.The melting point of the nanowire is predicted by the root-mean-square displacements for ineer and outer shells.Our simulations predict two melting behaviors:One is the inner melting and the other is the outer melting.Our results reveal that the melting of nanowire starts from the inner shell atoms.The melting point of zirconbium nanowire is lower than the bulk value (2125K).Moreover,the melting point of the inner shell is lower than that of the outer shell.A coexistence of crystal and liquid units is observed in the melting process of nanowire.An investigation of local clusters is carried out to further analyze the melting mechanism of the nanowire.The presence of the local clsuters 1331,1321,1211,etc.is an indication of disordered structures.The pair anda ngular correlation functions are also presented for the analysis of the melting behavior.It is only the diffusion of single atom but the diffusion of clusters result in the occurrence of the melting.