Molecular Dynamics Simulation Study on the Melting of Ultrathin Copper Nanowires.pdf

Brief Report Molecular Dynamics Simulation Study on the Melting of Ultra-thin Copper Nanowires Jeong Won Kang* and Ho Jung Hwang Semiconductor Process and Device Laboratory, Department of Electronic Engineering, Chung-Ang University, 221 HukSuk-Dong, DongJak-Ku, Seoul 156-756, Korea ABSTRACT We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition. The melting temperature of copper nanowires is linearly proportional with the number of atoms per layer. When nanowires have almost the same number of atoms per layer regardless of the initial structures, the melting temperatures of nanowires are much the same. PACS Numbers: 61.46.+w, 61.82.Rx, 62.25.+g *E-mail: kok@semilab3.ee.cau.ac.kr Tel: 82-2-820-5296 Fax: 82-2-825-1584 1 In studies of nanoelectronic-device fabrications, metallic nanowires (NWs) have been extensively investigated over the past decade [1-25]. The structure of ultra-thin metallic NWs has been investigated using molecular dynamics (MD) simulations [2-15,20-25]. Previous works have shown that ultra-thin Cu NWs obtained from atomistic simulations under various conditions can have several structures such as face-centred-cubic (fcc ) structure [24], pentagonal multi-shell (PMS)-type [24,25], and cylindrical multi-shell (CMS)-type [22-25], etc. Melting behavior of NWs have been investigated using the MD simulations for NWs of Au [9] and Pb [15]. All nanowires ha