Ab-initio study of electronic and elastic properties of B-2-type ductile YM (M=Cu, Zn and Ag) intermetallics

作者：Chouhan Sunil Singh; Soni Pooja; Pagare Gitanjali^*; Sanyal S P; Rajagopalan M

来源：Physica B: Condensed Matter , 2011, 406(3): 339-344.

DOI：10.1016/j.physb.2010.10.055

• Intermetallics
• Brittleness and ductility
• Elastic properties
• Thermal properties
• Ab-initio calculations
• Mechanical properties

A theoretical study of structural, electronic, elastic, thermal and mechanical properties of nonmagnetic intermetallics YM (M=Cu, Zn and Ag), which crystallize in CsCI-type structure, is performed using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the generalized gradient approximation (GGA) for the exchange correlation potential. The calculated ground state properties such as lattice constants, bulk modulus and elastic constants agree well with the experiment. From energy dispersion curves, it is found that these compounds are metallic in nature. The ductility of these intermetallics is determined by calculating the bulk to shear ratio B/G(H). The calculated results indicate that YAg is the most ductile amongst the present YM compounds. The results obtained are compared with the available experimental and theoretical results, The mechanical and thermal properties are predicted from the calculated values of elastic constants.

• 出版日期2011-2-1