TITLE
MELTING MECHANISM OF CYLINDRICAL MOLYBDENUM NANOWIRE: A MOLECULAR DYNAMICS SIMULATION STUDY
AUTHOR(S)
Unal Domekeli1*, Murat Celtek2
ABSTRACT
Nanowires have many unique mechanical, electronic, optical, catalytic and thermodynamic properties, unlike bulk states, due to their high surface/volume atom ratio. Due to these properties, nanowires play an important role in the development of many miniature devices in the field of nanotechnology. The behavior of nanowires under high temperature and pressure should be characterized for the durability of these devices. Therefore, understanding the melting mechanisms of nanowires is very important. In this study, the melting mechanism of cylindrical molybdenum (Mo) nanowire was investigated by molecular dynamics (MD) simulation using long-range Finnis-Sinclair (FS) type potentials. In order to understand the melting mechanism of the nanowire, it was divided into five regions, each with a thickness of 2ao, four cylindrical shells and a core. The melting mechanism was characterized by analyzing the thermal, structural and dynamic properties in each region. The results show that the melting of Mo nanowire occurs in two stages. First, a liquid-like shell forms in the outer regions of the nanowire as the temperature increases. The thickness of the liquid-like shell increases with increasing temperature until the shell reaches a critical thickness. Then, the entire nanowire, including the solid-like regions associated with the core, melts homogeneously.
DOI
http://www.doi.org/10.70456/LPWG1883
DOWNLOAD
https://unitechsp.tugab.bg/images/2024/12-CPE/s19_p101_v1.pdf
How to cite this article:
Unal Domekeli1*, Murat Celtek2, MELTING MECHANISM OF CYLINDRICAL MOLYBDENUM NANOWIRE: A MOLECULAR DYNAMICS SIMULATION STUDY, UNITECH – SELECTED PAPERS - 2024