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Theoretical Investigation on Structural, Elastic, Thermal and Mechanical Properties of ScNi: A FP-LAPW Study

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A theoretical study of structural, elastic, thermal and mechanical properties in Scandium compound ScNi are performed, using full-potential augmented plane wave method. In this approach the generalized gradient approximation (GGA) are used for exchange-correlation (XC) potential. The Exchange Correlation is described in the three PBE-GGA, WC-GGA and PBEsol-GGA approximations. The ScNi compound belongs to the cubic cesium chloride (B 2-type, Pm3m, space group, 221) structure. We have calculated the ground state properties such as lattice constant (a 0 = 3.167 Å), bulk modulus (B = 105.05 GPa) and pressure derivative of bulk modulus (B′ = 4.15). The three independent elastic constants (C 11 = 188.36 GPa, C 12 = 72.40 GPa and C 44 = 61.68 GPa) are also reported. The trend of calculated elastic constants C 11C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0, C 11 < B < C 12 indicates the stability of ScNi in B 2 phase. The calculated lattice constant (a 0) is in good agreement with the available experimental and other theoretical result. Poisson ratio (σ = 0.27), Young’s Modulus (E = 152.90), Shear modulus (GH = 60.17) and the ratio of anisotropy factor (a = 1.06) are also estimated. Ductility for this compound is further analyzed by calculating the ratio of B/GH = 1.84 and Cauchy pressure (C 12C 44 = 10.72). The Debye temperature ( D) is estimated from the average sound velocity (Vm ) and calculated density (ρ). In the above calculation, the ScNi compound is found to be ductile in nature.
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Keywords: Density Functional Theory; Elastic Constant; Intermetallic Compound

Document Type: Research Article

Affiliations: Department of Physics and Sarojini Naidu girls Government PG Auto. College, Bhopal 462016, India

Publication date: November 1, 2016

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