New Insight Into the Structural, Mechanical, Electronic, Dynamic, and Thermal Properties of <scp> Mo ₂ BC </scp> Under High‐Pressure Environment

ABSTRACT To elucidate the pressure dependence of orthorhombic Mo 2 BC properties, this study employs density functional theory (DFT) to investigate its mechanical, electronic, lattice dynamic, and thermal behavior. The obtained lattice parameters and elastic properties of Mo 2 BC exhibit strong agreement with existing theoretical findings. The band structure calculations reveal that orthorhombic Mo 2 BC maintains metallic behavior under pressures spanning 0–50 GPa. Mo 2 BC demonstrates mechanical (Born stability criteria) and dynamic stability up to 50 GPa, with elastic constants and moduli exhibiting a monotonic increase with applied pressure. Notably, pressure induces a brittle‐to‐ductile transition in Mo 2 BC within the 10–50 GPa. In‐plane profiles of linear compressibility, shear modulus, and Young's modulus coupled with surface structural analyses highlight that anisotropy intensifies with increasing pressure. Furthermore, thermal properties (Gibbs free energy [ F ], internal energy [ E ], entropy [ S ], and heat capacity [ C V ]) under combined high‐temperature and high‐pressure conditions were systematically investigated.