Mechanical and Thermodynamic Properties of TaGe2: A First-Principles Study

Abstract

Utilizing density functional theory (DFT) first-principles calculations, we conducted an extensive exploration into the intricate structural, mechanical, and thermodynamic characteristics of transition metal ditetrelides, focusing specifically on hexagonal TaGe2. This investigation aimed to comprehensively elucidate the fundamental properties of this compound, shedding light on its potential applications in diverse fields. The computational findings for the lattice constants presented in this paper not only corroborated existing theoretical values but also furnished a detailed insight into the lattice geometry of TaGe2. In-depth analysis of key mechanical properties encompassing the bulk modulus (B), shear modulus (G), and Young’s modulus (E) unveiled the material’s mechanical response to external forces. Significantly, the ratio of B/G emerged as a pivotal parameter, categorizing hexagonal TaGe2 as a brittle phase. This observation was further reinforced by the discerned Cauchy pressure value, which distinctly pointed toward brittle behavior. The intricate nature of the inter-atomic bonding in TaGe2 was effectively probed through our calculated values of Poisson’s ratio (ν). Remarkably, our results underscored the prevalence of an ionic interplay among atoms within TaGe2, particularly within the ambit of applied pressures. To provide a comprehensive perspective on its mechanical resilience, we also predicted the compound’s hardness, unveiling a tangible metric for assessing its suitability in various applications. This comprehensive investigation not only advances our fundamental understanding of transition metal ditetrelides, particularly TaGe2, but also bestows vital insights into their potential utilization in fields ranging from materials science to engineering. The intricate interplay of structural stability, mechanical behavior, and thermodynamic response unraveled through our study contributes to a deeper appreciation of the multifaceted properties of this compound and paves the way for its innovative applications.