• Islam, A.
• Ali, M.
• Parvin, F.
• Naqib, S.
• Hadi, M.

Abstract

We have investigated theoretical Vickers hardness, thermodynamic and optical properties of four zirconium metal-based MAX phases <span class="roman"> Zr</span>₂<span class="roman">AC</span> (A = <span class="roman">Al</span>, <span class="roman">Si</span>, <span class="roman">P</span> and <span class="roman">S</span>) for the first time in addition to revisiting the structural, elastic and electronic properties. First-principles calculations are employed based on density functional theory (DFT) by means of the plane-wave pseudopotential method. The theoretical Vickers hardness has been estimated via the calculation of Mulliken bond populations and electronic density of states. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats and volume thermal expansion coefficient of all the compounds are derived from the quasi-harmonic Debye model. Further, the optical properties, e.g., dielectric functions, indices of refraction, absorption, energy loss function, reflectivity and optical conductivity of the nanolaminates have been calculated. The results are compared with available experiments and their various implications are discussed in detail. We have also shed light on the effect of different properties of <span class="roman">Zr</span>₂<span class="roman">AC</span> as the A-group atom moves from <span class="roman">Al</span> to <span class="roman">S</span> across the periodic table.

Topics

• density
• compound
• phase
• theory
• experiment
• zirconium
• hardness
• thermal expansion
• density functional theory
• bulk modulus
• specific heat