Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

• Published in: Journal of applied physics 2016-06, Vol.119 (24)
• Main Authors: Rassoulinejad-Mousavi, Seyed Moein, Mao, Yijin, Zhang, Yuwen
• Format: Article
• Language: English
• Subjects: ALUMINIUM; Aluminum; Applied physics; APPROXIMATIONS; ATOMS; BENCHMARKS; Bulk modulus; CHARGES; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; Computer simulation; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COPPER; Crystals; Elastic properties; ELASTICITY; Embedded atom method; INTERACTIONS; Materials selection; Mechanical properties; Modulus of elasticity; Molecular dynamics; MONOCRYSTALS; NANOSTRUCTURES; NICKEL; POLYCRYSTALS; POTENTIALS; RELIABILITY; SANDIA NATIONAL LABORATORIES; SHEAR; Shear modulus; SIMULATION; TEMPERATURE RANGE 0273-0400 K; VOIGT EFFECT
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.4953676

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12, and C44, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.