Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu

• Published in: Computational materials science Vol. 210; p. 111450
• Main Authors: Tsugawa, K., Hayakawa, S., Iwase, Y., Okita, T., Suzuki, K., Itakura, M., Aichi, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2022
• Subjects: Orowan loop; Partial dislocation; Precipitate hardening; Precipitation strengthening; Precipitate hardening; Orowan loop; Precipitation strengthening; Partial dislocation
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2022.111450

[Display omitted] •A novel method to simulate a precipitate using single interatomic potential.•Quantification of interaction of precipitate with edge dislocation via MD simulations.•Orowan loop was formed once the dislocation overcame the precipitate.•The proposed method can be applied to any crystal system. Precipitation strengthening has been utilized to improve the properties of metallic materials so far. Since interactions between precipitates and dislocations are micro-mechanisms responsible for this phenomenon, a molecular dynamics (MD) simulation is a powerful tool for quantifying this phenomenon. In this study, we introduced a method to simulate a rigid and impenetrable precipitate against a direct contact with a dislocation using a single interatomic potential representing the bulk material. The total force exerted on all atoms in the precipitate region was divided by the number of atoms in the region. This average force was then applied to each atom in the region to simulate one super particle that moved depending on the total force exerted by the matrix atoms on the precipitate atoms. We used MD simulations to quantify the interaction of a precipitate with an edge dislocation. After the dislocation overcame the precipitate, an Orowan loop was formed along the outer circumference of the precipitate. The energy of the loop was 2.1 ± 0.1 eV/b, which was higher than that obtained using the elasticity. The hardening caused by the precipitate was larger than that caused by voids of the same size. The proposed method can be applied to simulate interactions of precipitates with dislocations in any type of metallic material, especially when a dislocation bypasses a precipitate without changing its structure, except when a strong repulsive force acts between them.