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Title: Electronic and mechanical properties of Zr{sub 2}TiAl: A first principles study

First principles study of electronic and mechanical properties of ternary phase Zr{sub 2}TiAl 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 μ{sub B}. The major contribution to the total magnetic moment arises mainly from the Ti atom with the local magnetic moment of 1.22 μ{sub B}. From the density of states plots we find the Ti-d and Zr-d to dominate at the Fermi level (E{sub 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.
Authors:
;  [1]
  1. Department of Physics, Indian Institute of Technology Hyderabad, Ordnance Factory Estate, Yeddumailaram-502205, Andhra Pradesh (India)
Publication Date:
OSTI Identifier:
22269247
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL FIELD; DENSITY; FERMI LEVEL; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MECHANICAL PROPERTIES; STABILITY; WAVE PROPAGATION