Investigation of the Mechanical Behavior of Aluminum Nano-films with Surface Oxidation under Uniaxial Tests: Molecular Dynamics Analysis

Document Type : Original Research

Authors
ا. Rezaei Sameti
H. Abbasi
Department of Civil Engineering, Faculty of Engineering, Bu-Ali Sina University, Hamedan, Iran
10.22034/25.5.7
Abstract
Aluminum nano-films are one of the functional elements that have various applications in different fields such as strengthening cement base materials, improving the performance and efficiency of concrete, and enhancing the mechanical and volumetric properties of clay. In this study, the mechanical responses of aluminum nano-film are investigated under uniaxial tensile and compressive tests using the molecular dynamics (MD) method. The initial configuration of the nano-film is constructed based on a 3D aluminum core—alumina shell model that provides a suitable description of surface oxidation in the nano-film. This model is useful to determine the influence of surface oxidation on the mechanical behavior of nan-film. Because of the accuracy and competency, the inter-atomic interactions are evaluated using the EAM+CTI potential, which is a hybrid potential consisting of two components, i.e., EAM and CTI potential, such that it can also take into account the electrostatic interactions between the atoms. After establishing the initial configuration, the energy minimization process is performed on the nano-film, and then its temperature and pressure are adapted to the environmental conditions through the relaxation process. The MD analysis is accomplished by the open-source LAMMPS software, and the visualization of outputs is performed by the open-source OVITO software. The periodic boundary condition is imposed on the lateral sides of the nano-film to eliminate the free surface effect of the atomistic analysis. The tensile and compressive tests are applied to the nano-film in accordance with the experimental tests, and the stress—strain curves are determined. The concept of Virial stress is employed to calculate the stress of the atomic model, which is equivalent to the conventional Cauchy stress in classical mechanics. In order to diminish the dynamic effects, deformation is incrementally applied to the nano-film, such that at each increment, a small strain is gently imposed, then the nano-film is relaxed under the deformed conditions, and finally the stress and strains are evaluated. The numerical simulations are verified by comparing them with experimental data, which demonstrates the acceptable accuracy of the obtained numerical results. The influence of various parameters such as the thickness and the percentages of oxide layers are investigated on the mechanical response and stress-strain curve of aluminum nano-film under the uniaxial tests. It is demonstrated that the thickness of the oxide layer significantly impacts the mechanical behavior, such that the hardness and energy absorption capacity of the nano-film is increased considerably by increasing the percentage of the oxide layer thickness. However, increasing the total thickness of the nano-film leads to a decrease in the Young’s modulus and elastic limit of the specimen. It is because of the decrease in the percentage of oxide layer thickness by increasing the total thickness of the nano-film. Point defects are one of the important imperfections in the crystal structures of atomic configuration that have a significant effect on the mechanical behavior of materials. In order to investigate the influence of point defects, different percentages of voids are generated by randomly omitting some atoms in the nano-film domain. The generated specimens are analyzed under the uniaxial tests, and their mechanical characteristics are evaluated. The numerical simulations demonstrate that the hardness of the nano-film is significantly reduced by increasing the point defects.

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Modares Civil Engineering journal
Volume 25, Issue 5 - Serial Number 85
November and December 2025