Melting behavior of one-dimensional zirconium nanowire

2020-02-15 00:24:51

point inner outer melting nanowire

责任者: Li Hui;Wang, B.L.;Wang, J.L.;Wang, G.H. 单位: Phys. Dept., Trento Univ., Italy 来源出处: Journal of Chemical Physics(J. Chem. Phys. (USA)),2004/02/15,120(7):3431-8 摘要: In this paper, we analyze the melting behavior of zirconium nanowire using the results of a series of molecular dynamics simulations. Our calculation 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 inner 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 zirconium nanowire is lower than the bulk value (2125 K). 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 clusters 1331, 1321, 1211, etc. is an indication of disordered structures. The pair and angular correlation functions are also presented for the analysis of the melting behavior. It is not only the diffusion of single atom but the diffusion of clusters result in the occurrence of the melting 关键词: melting;melting point;molecular dynamics method;nanowires;tight-binding calculations;zirconium;melting behavior;Zr nanowires;molecular dynamics simulations;tight-binding many-body potential;melting point;root-mean-square displacements;outer shells;inner shells;inner melting;outer melting;nanowire;bulk value;crystal units;liquid units;local clusters;disordered structures;angular correlation functions;pair functions;single atom;diffusion;melting;one-dimensional nanowire;2125 K;Zr