Screen the thermomechanical and optical properties of the new ductile 314 MAX phase boride Zr₃CdB₄: A DFT insight

MAX phase borides are the new additions to the MAX phases, which refreshes the research interests among the scientific community due to their enhanced thermo-mechanical properties. We report a detailed study of the recently predicted thermodynamically stable Zr₃CdB₄ MAX phase boride. The electronic structure, mechanical and dynamical stability, elastic anisotropy, along with thermodynamic and optical properties are investigated for the first time. The mechanical properties of Zr₃CdB₄ are reported and compared with those of existing conventional 312 and 413 MAX phase carbides. It is found that the Zr₃CdB₄ is possibly the first ductile 314 Boron-based MAX phase and also exhibits the electrical, mechanical, and optical anisotropy like conventional MAX phases. The electronic structure is explained by density of states (DOS) and charge density mapping, which confirms the strong B-B covalent bonding and the antibonding between the Zr-d and Cd-p. By using the quasi-harmonic Debye model, the thermodynamic properties of Zr₃CdB₄ under high temperature (0–1500 K) and pressure (0–50 GPa) are discussed. The optical properties reveal that the Zr₃CdB₄ is photoconductive and has the ability to reduce solar heating in different energy regions.