J. Mater. Sci. Technol. ›› 2025, Vol. 226: 109-121.DOI: 10.1016/j.jmst.2024.11.046

• Research Article • Previous Articles     Next Articles

Temperature‐dependent competition between dislocation motion and phase transition in CdTe

Jun Lia,b, Kun Luob, Qi Anb,*   

  1. aHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan 430070, China;
    bDepartment of Materials Science and Engineering, Iowa State University, Ames, IA 50011, United States
  • Received:2024-08-09 Revised:2024-11-16 Accepted:2024-11-17 Published:2025-08-10 Online:2025-08-08
  • Contact: *E-mail address: qan@iastate.edu (Q. An)

Abstract: The plastic deformation of semiconductors, a process critical to their mechanical and electronic properties, involves various mechanisms such as dislocation motion and phase transition. Here, we systematically examined the temperature-dependent Peierls stress for 30° and 90° partial dislocations in cadmium telluride (CdTe), using a combination of molecular statics and molecular dynamics simulations with a machine-learning force field, as well as density functional theory simulations. Our findings reveal that the 0 K Peierls stresses for these partial dislocations in CdTe are relatively low, ranging from 0.52 GPa to 1.46 GPa, due to its significant ionic bonding characteristics. Notably, in the CdTe system containing either a 30° Cd-core or 90° Te-core partial dislocation, a phase transition from the zinc-blende phase to the