Theoretical investigation of CU based intermetallic compounds at nanoscale

Intermetallic compounds (IMCs), including transition metals and p-block metals, exhibit high resistance to oxidation and corrosion, low density, high conductivity, and magnetic polarizability. There is growing interest in intermetallic compounds (IMCs) consisting of transition metals and p-block elements, particularly aluminum (TM-Al IMCs). These alloys exhibit a unique combination of properties that make them well-suited for extreme thermal environments. Notably, they possess a favorable balance of low density and high melting temperatures, which contributes to their structural integrity and thermal stability. This thesis employs the first-principles computational approach grounded in Theory of Density Functional (DFT) to analyze the structural and electronic characteristics, charge density distribution, spin polarizability, and magnetic properties of Cu(3-x)MnxAl (x = 0, 1) intermetallic compounds. The study implemented the Perdew, Burke, Ernzerhof (PBE) exchange-correlation functional as part of the Approximation of Generalized Gradient (GGA) framework. The calculation of metallic and conductive nature and structural properties was performed simultaneously for all crystal lattices of Cu(3-x)MnxAl (L12, D03, and Heusler L21) with 221-Pm3m, 225-Fm3m space groups. Notably, the study clarifies the stoichiometric similarity and difference between L12 and D03 type structures by presenting a detailed discussion of the D03 structure and its targeted properties for the first time. The lattice constant values obtained by performing various optimizations shows remarkable consistency with previously reported theoretical and experimental measurements. Density Functional Theory-DFT calculations were utilized to analyze the electronic structurethe electronic structure, including band structure, total density and partial density of states, Major and minor spin state densities, map of charge density distribution, and Mulliken bond population. Additionally, the study investigated the chemical bonding characteristics and mechanical properties of intermetallic compounds (IMCs), such as elastic constants, elastic moduli, Pugh's ratio, elastic anisotropy, Poisson's ratio, and Cauchy pressure. The directional dependence of each mechanical property (young, bulk, shear modulus) and the corresponding mechanical properties were calculated. The electron density distribution and population analysis are consistent and reveal the dominant bonding type in each IMC. Furthermore, a Spin Polarizability analysis has been carried out to demonstrate the magnetic nature of the Cu2MnAl (L21) Full Heusler alloy upon the addition of the Mn atom.