Atomistic simulation on the shape dependence of the melting behavior of V nanowire

Abstract

The modified analytical embedded atom method (MAEAM) has been used to study the cross-sectional shape dependence of the melting of vanadium nanowire (NW). The results indicate that the effect of the shape on the melting behavior is apparent. For the prefect crystal, the calculated thermodynamic properties including the melting temperature and the latent heat of melting, which are evidently higher than those of the NWs, are in good agreement with the previously corresponding value. For NWs, by monitoring the temperature dependence of the potential energy and heat capacity, the melting temperature of Tr-, Te-, and Cr-NW has been accurately determined to be 1730 K, 1790 K, and 1760 K, respectively. The melting temperature discrepancy of NWs predicates that the shape effect is prominent. On the basis of the obtained melting point of NW, we study the temperature dependence of the atomic fraction of all shells to explore the effect of cross-sectional shape on the melting behavior. Compared with the melting transition of three NWs, it is found that the melting behavior of triangular nanowire (Tr-NW) with the relatively larger shape factor is significantly different from that of other shape NW. Finally, the cross-sectional shape dependent melting mechanism of NWs is further studied by displaying the atomic snapshots at some given temperatures.