This study investigates the physical properties of Zr₂PbC under pressure using DFT. The lattice constants drop linearly from a = 3.41 to 2.97 Å and c = 14.96 to 13.60 Å with increasing pressure ranging from 0 to 100 GPA. The negative formation enthalpy confirms the thermodynamic stability the pressurized phases. Moreover, the Born stability factors are satisfied by elastic constants, ensuring the mechanical stability of pressurized and non-pressurized Zr₂PbC. The compound switches from brittle to ductile and the maximum ductility is observed at 20 GPa pressure, as the Pugh's ratio decreases from 0.67 to 0.37 and Poisson's ratio increases from 0.23 to 0.34. The anisotropy becomes more intensive with pressure. Although the band structure has been tuned under pressure, the metallic nature is retained. The co-existence of covalent, metallic, and ionic bonding is observed in Zr₂PbC. The optical functions suggest the potential applications of this compound in various sectors.

本研究使用 DFT研究了 Zr ₂ PbC 在压力下的物理性质。 随着压力从 0 到 100 GPA 的增加，晶格常数从a = 3.41线性下降到 2.97 Å 和 c = 14.96 到 13.60 Å。负形成焓证实了加压相的热力学稳定性。此外，Born 稳定性因子由弹性常数满足，保证加压和非加压 Zr ₂的机械稳定性铅。当 Pugh 比从 0.67 降低到 0.37 并且泊​​松比从 0.23 增加到 0.34 时，该化合物从脆性转变为延性，并且在 20 GPa 压力下观察到最大延性。各向异性随着压力变得更加强烈。尽管在压力下调整了能带结构，但保留了金属性质。在 Zr ₂ PbC 中观察到共价键、金属键和离子键的共存。光学功能表明该化合物在各个领域的潜在应用。