Dynamical stability, Vibrational and optical properties of anti-perovskite A3BX (Ti3TlN, Ni3SnN and Co3AlC) phases: a first principles study

TL;DR

This study uses first-principles calculations to explore the stability, electronic, optical, and thermodynamic properties of three anti-perovskite phases, revealing their potential for optoelectronic and coating applications.

Contribution

It is the first comprehensive DFT-based investigation of the physical properties and stability of specific anti-perovskite A3BX phases, identifying three stable, metallic, and ductile compounds with promising applications.

Findings

Only three out of nine phases are stable and dynamically viable.

The phases are metallic with high reflectivity and optical refractive index.

Estimated hardness suggests they are easily machinable materials.

Abstract

We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vickers hardness and damage tolerance of anti-perovskite A3BX phases for the first time by employing density functional theory (DFT) methodology based on first principles method. Initially we assessed nine A3BX phases in total and found that only three phases (Ti3TlN, Ni3SnN and Co3AlC) are mechanically and dynamically stable based on analysis of computed elastic constants and phonon dispersion along with phonon density of states. We revisited the structural, elastic and electronic properties of the compounds to judge the reliability of our calculations. Absence of band gap at the Fermi level characterizes the phases under consideration as metallic in nature. The values of Pugh ratio, Poisson ratio and Cauchy factor have predicted the ductile nature associated with strong metallic bonding in these compounds. High temperature feasibility study of the phases has also been performed using the thermodynamic properties, such as the free energy, enthalpy, entropy, heat capacity and Debye temperature. The Vickers hardness of the compounds are estimated to be around 4 GPa which is comparable to many well-known MAX phases, indicating their reasonable hardness and easily machinable nature. The static refractive index n(zero) has been found around 8.0 for the phases under study that appeals as potential candidate to design optoelectronics appliances. The reflectivity is found above 44 percent for the Ti3TlN compound in the energy range of 0 to 14.8 eV demonstrating that this material holds significant promise as a coating agent to avoid solar heating.