Anisotropic Tensile Strength and Fracture Mechanism of $\theta$-TaN: A Machine-Learning Potential Molecular Dynamics Study

Abstract

theta-phase tantalum nitride (theta-TaN) combines metallic conductivity with exceptionally high thermal conductivity, making it a potential material for device thermal management and interconnect applications. However, its tensile strength and fracture behavior remain unclear. Here, we investigate the anisotropic tensile response and fracture mechanism of theta-TaN using neuroevolution-potential molecular dynamics simulations. Size-convergence tests show that a 20 nm long model is sufficient for reliable prediction, and the mechanical parameters vary by less than 3.5% over the strain-rate range of 10^7 to 10^9 s^-1. The results reveal strong tensile anisotropy. The c-axis direction ([0001]) shows a higher strength of 80.10 GPa and modulus of 748.63 GPa, but a lower fracture strain of 15.02%. In contrast, the a-axis direction ([2-1-10]) shows a lower strength of 56.87 GPa and modulus of 570.74 GPa, but a higher fracture strain of 17.71%. From 300 to 900 K, the mechanical properties decrease nearly linearly, while more than 73% of the 300 K strength is retained at 900 K. Fracture occurs without observable dislocation activity and is governed by cleavage-plane selection: {10-10} prismatic planes under a-axis tension and the (0001) basal plane under c-axis tension. Atomic displacement analysis shows that local separation and microvoid formation precede macroscopic crack growth, indicating a brittle fracture process driven by local bond-network instability. These results provide atomic-scale mechanical data for assessing the reliability of theta-TaN in thermal management applications.