• Site preference of Zr in Ti3Al and phase stability of Ti2ZrAl

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/026/01/0097-0103

• # Keywords

Site preference; phase stability; first-principles calculations; Ti3Al.

• # Abstract

The site preference of Zr atoms in Ti3Al and the phase stability of Ti2ZrAl are examined using first-principles electronic structure total energy calculations. Of the sixteen possible ways in which Ti, Zr and Al atoms can be arranged, in the lattice sites corresponding to $D0_{19}$ structure of Ti3Al, to obtain Ti2ZrAl, it is s hown that Zr atoms prefer to get substituted at the Ti sites. It is further shown that among the seven crystal structures considered, $D0_{19}$-like and $L1_2$-like are the competing ground-state structures of Ti2ZrAl. The above results are in agreement with the experimental results reported in the literature. Calculated values of equilibrium lattice parameters, heat of formation and bulk modulus of Ti2ZrAl are presented. The basis for the structural stability and bonding are analysed in terms of the density of states. Between the two possible 𝐵2-like structures, Ti2ZrAl shows enhanced stability for the one where Zr is substituted in the Ti sublattice, which again is in agreement with the experimental observation.

• # Author Affiliations

1. Division of Science and Humanities, MIT Campus, Anna University, Chennai 600 044, India

• # Bulletin of Materials Science

Volume 43, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019