Next Article in Journal
A Scheme for the Growth of Graphene Sheets Embedded with Nanocones
Previous Article in Journal
Atomistic Modelling of Si Nanoparticles Synthesis
Article Menu
Issue 2 (February) cover image

Export Article

Open AccessArticle
Crystals 2017, 7(2), 39;

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

1,2,* , 1,2
Institute of Atomic and Molecular Physics and Functional Materials, Jinggangshan University, Ji’an 343000, China
School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343000, China
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
Author to whom correspondence should be addressed.
Academic Editor: Helmut Cölfen
Received: 27 November 2016 / Revised: 25 January 2017 / Accepted: 1 February 2017 / Published: 15 February 2017
Full-Text   |   PDF [937 KB, uploaded 15 February 2017]   |  


A theoretical study of the structural, elastic, and mechanical properties of B19 TiAl intermetallic compound with orthorhombic structure has been carried out by using ab initio density functional theory calculations based on the projector augmented wave and the generalized gradient approximation. The optimized structure parameters are found to be in agreement with the available experimental data. The orthorhombic B19 structure of TiAl is found to be mechanically stable at ground state in terms of formation energy and single crystal elastic constants. Additionally, the polycrystalline bulk, shear and Young’s moduli, Poisson’s ratio, Cauchy pressure, and anisotropy factors are obtained from the single crystal elastic constants. At ground state, the B19 TiAl is found to not only have intrinsic brittleness in terms of Pugh’s ratio, Poisson’s ratio, and Cauchy pressure, but also exhibit elastic anisotropy in terms of elastic anisotropy factors and orientation dependence of Young’s modulus. View Full-Text
Keywords: B19 TiAl; elastic property; mechanical property; ab initio B19 TiAl; elastic property; mechanical property; ab initio

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

Wen, Y.; Wang, L.; Liu, H.; Song, L. Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl. Crystals 2017, 7, 39.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Crystals EISSN 2073-4352 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top