Study on Structural and Electronic Properties of REAg Intermetallics

In this chapter, the structural, electrical, and mechanical properties of binary B2 – type CsCl structured intermetallic compounds of Ag (ReAg, Re= Y, La, Pr, and Er) have been investigated using first principles density functional theory and the extended gradient approximation. Intermetallic compounds are formed when two or more metals are mixed together in certain proportions and react to produce a solid phase that is distinctively different from the constituent elements. The lattice constant (a0), bulk modulus (B), and its pressure derivative (B') are derived as ground state characteristics. The current findings are in good agreement with previous experimental and theoretical calculations. Due to the presence of strong metallic bonding, ErAg is determined to be the most ductile of all the Intermetallics.