A comprehensive investigation of Kingery type Σ3 (111) grain boundaries in TiC, TaC, and WC

Abstract

Carbide materials find extensive application as tool materials due to their exceptional properties, encompassing high hardness, wear resistance, and robust strength. Exhibiting diverse bonding characteristics, carbides constitute a pivotal material class in modern-day technologies. The structural and energetic attributes of grain boundaries play a vital role in understanding the properties of polycrystalline materials, necessitating an examination of the grain boundary regime. In this study, metal carbide grain boundaries, specifically the Kingery type Σ3 (111) grain boundaries in TiC, TaC, and WC, were systematically investigated utilizing density functional theory calculations. The scrutiny comprehends their structural, electronic, mechanical, and thermal properties. Results show that the investigated grain boundaries are energetically stable. The calculated electronic properties further unveil the presence of metallic behavior. Dynamic stability was observed at 0 K for Σ3 (111) grain boundaries constructed from the L10 cubic lattice structure in TiC, while phonon softening was observed for the Σ3 (111) grain boundaries structures in TaC and WC. Thermodynamic properties, including Helmholtz free energy, heat capacity, and entropy, were thoroughly scrutinized. Mechanical properties suggest the ductile behavior with significant metallic nature of considered grain boundary systems. The study extended to thermal properties, examining the lattice thermal conductivity (κL) of the considered grain boundary systems. It was observed that the Σ3 (111) grain boundary in TiC significantly increases the thermal conductivity.