Harendra Singh Bohara
Department of Physics, Radhey Hari Government Post Graduate College, Kumaun University, Nainital, Uttarakhand, India.

Riya Gola
Department of Physics, Radhey Hari Government Post Graduate College, Kumaun University, Nainital, Uttarakhand, India.

Mahipal Singh
Department of Physics, Radhey Hari Government Post Graduate College, Kumaun University, Nainital, Uttarakhand, India.

S. K. Joshi
Department of Applied Science, Shivalik College of Engineering, 248007, Dehradun, Uttarakhand, India.

DOI https://doi.org/10.33889/PMSL.2026.5.2.015

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Abstract

Understanding the kinetic properties of copper (Cu) becomes very important, where the atomic migration directly impacts the mechanical and electrical reliability of the product. In the present work, the effect of temperature on the diffusivity of copper is analysed using the Molecular Dynamics (MD) simulation technique, which has emerged as an effective alternative to experimental methods, especially when carrying out experiments becomes challenging. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is employed to simulate the experimental diffusion pattern in copper at three selected temperatures. The Simulations are performed with the help of Embedded Atom Method (EAM) pair potentials and Periodic boundary conditions, which are applied to reduce edge effects and replicate the behaviour of copper atoms. For the modelled system, the mean squared displacement (MSD) of the particles is used to estimate the diffusion coefficient, which showed a good agreement with the experimental data reported in the literature. The analysis of the radial distribution function also indicates that the modelled system retained its structural integrity without premature melting at the selected temperature values. These results may prove to be very significant for understanding the phase transformations, mechanical properties, and alloy design with copper.

Keywords- Embedded atom method, LAMMPS, Diffusion, Mean squared displacement, Molecular dynamic simulation.

Citation

Bohara, H. S., Gola, R., Singh, M., & Joshi, S. K. (2026). Temperature-Dependent Self-Diffusion Behaviour of Copper: A Molecular Dynamics Study. Prabha Materials Science Letters, (2), 272-285. https://doi.org/10.33889/PMSL.2026.5.2.015.