Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface

Abstract

In crystalline materials, grain boundary and anisotropy of crystal structure affect their mechanical properties. The effects of interfacial structure on the mechanical properties may be diverse when the multilayer film is loaded along different directions. In this work, we performed a series of molecular dynamics simulations of the tension of in-plane single and polycrystalline Cu/Pd multilayered films with cube-on-cube (COC) and twinned interfaces to explore the effects of the interfacial structure, loading direction and in-plane grain boundaries on their mechanical properties. The interfacial misfit dislocation lines become bent after relaxation, and the high temperature of 300 K was found as a necessary condition. When stretched along 〈110〉 direction, the strengthening effect of the COC interface is more noticeable; however, when stretched along 〈112〉 direction, the twin interface's strengthening effect is more visible, showing the anisotropic effect of interfacial structure on mechanical properties. However, in the in-plane honeycomb polycrystalline sample, the twin interface showed a pronounced strengthening effect, and no jogged dislocations were observed.

Molecular Dynamics Studies on Size Effects in Laminated Polycrystalline Graphene/Copper Composites: Implications for Mechanical Behavior

“…The formation and propagation of cracks would reduce the load-bearing capacity of PGr. With the increase of strain, dislocations are emitted from the crack at the interface between PGr and Cu due to stress concentration, resulting in the rapid decrease of stress. , …”

“…It has been recognized that the strengthening of a Gr-metal composite mainly comes from the high load-bearing capacity of Gr and the obstruction to the propagation of dislocations by the interface between Gr and metals. ,, Molecular dynamics (MD) simulations are a powerful means − to investigate the mechanical behavior of composites because they can visually reveal the underlying atomic-level processes of deformation. − Liu et al studied the interfacial enhancement effect of nanolaminated Gr/Cu composites under shear and found that the interfacial constraint effect could improve the shear strength and toughness . Peng et al simulated using MD the responses of a single-crystalline graphene/Cu (SC Gr/Cu) multilayer under uniaxial tension and reported that the strengthening is related to the chirality of Gr .…”

Research on Representative Volume Element Fex-Cy High-Temperature Mechanical Model Based on Response Surface Analysis

“…Molecular dynamics methods, as a numerical method for detailed microscopic modeling at the molecular scale, have recently been widely applied to the research of mechanical properties of different types of crystalline materials [15][16][17]. Tang and Horstemeyer et al studied the fatigue mechanical behavior of single magnesium crystals with different orientations using the MD method [18], and then, reviewed atomic simulation studies of microscopic crack extension in nickel and cooper [19].…”

Formation and Anisotropic Mechanical Behavior of Stacking Fault Tetrahedron in Ni and CoCrFeNiMn High-Entropy Alloy

“…Despite the rapid development of experimental technology, it is still very challenging to study the evolution of SFTs under shear stress in different directions through experiments. Molecular dynamics (MD) simulations is an effective means to investigate the formation and evolution of microstructures under irradiation (Aidhy et al, 2015;Drouet et al, 2016;Dai et al, 2017;Zhu et al, 2017;Leino et al, 2018;Ke et al, 2019) and various mechanical loading (Weng et al, 2020;Chen et al, 2021;Weng et al, 2021), and the evolution of SFTs (Wu et al, 2018b;Wu et al, 2018c;Zhang et al, 2018;Chen et al, 2020). To study the formation and aggregation of vacancies using MD simulation of irradiation requires a long time and a lot of computing resources.…”