Investigation of some thermal properties of iron and chromium-based core-shell nanowires

Abstract

Abstract Fe and Cr based core–shell nanowires (CSNWs) are modeled as cylindrical structures in which the atoms are arranged in a bcc crystal structure. Two different sizes with diameters of 2.5 nm and 4.5 nm for nanowires (NWs) are created and their lengths are set as four times their diameters. Their structural and thermodynamic properties are investigated through the molecular dynamics (MD) simulation technique in the canonical (NVT) statistical ensemble implemented in the open-source Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software package. Atomic interactions between the atoms are described by using the many-body potentials based on the Embedded Atom Model (EAM). The melting temperatures of the NWs have been determined by investigating the behavior of the potential energy, specific heat capacity, radial distribution function, Lindemann melting criterion, the mean square displacement, and diffusion coefficients as a variation of temperature. The same melting temperatures are acquired from all these temperature-dependent physical properties for all NWs considered in this study. To the best of our knowledge, our simulation results are presented for the first time in this work and have the potential to guide experimental studies.