First principles study of structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallics

The structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallic compounds crystallizing in B2-type structure have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Amongst all the YX compounds, YIn is stable in distorted tetragonal (P4/mmm) CuAu-type structure at ambient pressure with very small energy difference of 0.00681 Ry. but it undergoes to CsCl-type (B2 phase) structure at 23.3 GPa. Rest of the compounds are stable in B2 structure at ambient condition. The values of elastic moduli as a function of pressure are also reported. The ductility of these compounds has been analyzed using the Pugh rule. Our calculated results indicate that YTl is the most ductile amongst all the B2-YX compounds. YAu is the hardest and less compressible compound due to the largest bulk modulus. The elastic properties such as Young's modulus (E), Poisson's ratio (σ) and anisotropic ratio (A) are also predicted. The anisotropic factor is found to be unity for YHg which shows that this compound is isotropic.

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► The DFT calculations have been performed for five YX intermetallic compounds.
► The high pressure structural phase transition is found in YIn compound at 23.3 GPa.
► The YTl is most ductile amongst the five YX compounds.
► The YHg is found to be isotropic material with unit anisotropic factor.