Electronic and Mechanical Properties of Zr2TiAl: A First Principles Study

Reddy, P V S and V, Kanchana (2014) Electronic and Mechanical Properties of Zr2TiAl: A First Principles Study. In: AIP Conference Proceedings, 17-21, December 2013, Patiala, Punjab; India.

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Abstract

First principles study of electronic and mechanical properties of ternary phase Zr2TiAl intermetallic compound has been carried out by using full potential linear augmented plane wave (FP-LAPW) method. Our calculated lattice parameter is in good agreement with the experiment. We find the magnetic phase of the compound to be stable with a magnetic moment of 1.95 μB. The major contribution to the total magnetic moment arises mainly from the Ti atom with the local magnetic moment of 1.22 μB. From the density of states plots we find the Ti-d and Zr-d to dominate at the Fermi level (E F) with enhanced crystal field splitting and exchange splitting found in Ti. The mechanical stability of the compound is confirmed from the calculated elastic constants, and we find the compound to be ductile in nature from the calculated Pugh's ratio and Cauchy's pressure

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