Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the NbScAC (A = Al, Si) compounds.

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined NbScAC MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.