Negative poisson’s ratio behavior of Al4Li9 alloy

Abstract

Abstract The negative Poisson’s ratio behavior in three-dimensional crystalline materials is a novel phenomenon. Deepening the research into the theoretical mechanisms that govern the negative Poisson’s ratio behavior offers valuable insights for the design and application of advanced auxetic materials. In this study, we construct the atomic model of Al4Li9 alloy based on experimental results and investigate the direction-dependent mechanical properties using the molecular statics simulations and density functional theory calculations. Our theoretical investigation reveals that a unique charge response within the analogous honeycomb structural unit in the Al4Li9 alloy results in a distinct exhibit of the significant negative Poisson’s ratio property during deformation.