Tuning the physical properties of novel MAX phase Zr3CdC2 under hydrostatic pressure for industrial applications

In this study, we investigate the structural, elastic, mechanical, electronic, optical, and thermal properties of the newly synthesized 312 MAX phase compound Zr₃CdC₂ under hydrostatic pressure ranging from 0 to 30 GPa using density functional theory (DFT). The compound is confirmed to be structurally, mechanically, and dynamically stable throughout this pressure range. Analysis of the calculated elastic moduli indicates that Zr₃CdC₂ is inherently ductile at ambient pressure. Its ductility, and consequently its machinability, improves progressively with increasing pressure, which is advantageous for industrial applications. The fracture toughness of Zr₃CdC₂ increases linearly within the studied pressure range, further enhancing its potential for heavy-duty structural and engineering applications. Three-dimensional plots of the elastic moduli illustrate significant elastic anisotropy up to 30 GPa. Electronic band structure and density of states (DOS) calculations confirm the metallic character of Zr₃CdC₂, with a notable decrease in the DOS at the Fermi level as pressure increases. The electronic charge density distribution and Mulliken bond population analysis indicate the coexistence of both ionic and covalent bonding characteristics in Zr₃CdC₂. The analysis of the optical properties reveals pronounced anisotropy, which becomes more significant under applied pressure. The compound exhibits strong reflectivity in the infrared region (up to ∼98 %) and moderate reflectivity in the visible spectrum (ranging from 45 % to 60 %), indicating potential for applications in solar heat management. Additionally, it displays selective optical behavior in the ultraviolet region, suggesting wavelength-dependent interaction that may be useful for photonic or UV-filtering applications. Its high static refractive index further enhances its suitability for optical and optoelectronic device integration. Moreover, the combination of a high melting point and low thermal conductivity suggests that Zr₃CdC₂ is a promising candidate for deployment in extreme environments and as a thermal barrier coating material.