Substantial planar plastic anisotropy in inorganic Mg₃Bi₂ single crystals.

Abstract

Elucidating the fundamental microscopic mechanisms governing plastic deformation is crucial for the rational design of functional materials with tailored mechanical properties. Recent advances in Mg₃Bi₂-based thermoelectric materials have revealed exceptional room-temperature ductility in these compounds. However, the origin of their plastic behavior remains elusive. Herein, we report a pronounced in-plane plastic anisotropy in single-crystalline Mg₃Bi₂. Micropillar compression reveals that the observed anisotropy is critically dependent on the activation of single versus double slip systems, and superior plastic deformability can be achieved once the double slip system is activated. The interatomic potential for Mg₃Bi₂ was developed via the machine learning approach, and molecular dynamics simulations establish that the crystallographic orientation-dependent activation of competing slip systems constitutes the fundamental origin of the plastic anisotropy in Mg₃Bi₂. Additionally, our study demonstrates that pyramidal [Formula: see text] dislocations play a crucial role in the plasticity of Mg₃Bi₂.