Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 110, Issue -, Pages 10-19Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2015.07.053
Keywords
First-principles calculations; Hf-Al intermetallics; Stability; Elastic anisotropy
Categories
Funding
- National Natural Science Foundation of China [51201079]
Ask authors/readers for more resources
The first-principles calculations based on density-functional theory were performed to investigate the structural properties, phase stability, and elastic properties of several selected Hf-Al intermetallics. The calculated formation enthalpies show that HfAl2 is the most stable in these intermetallics. The predicted elastic moduli results indicate that the order in the degree of elastic anisotropy is HfAl > Hf2Al > D0(22)-HfAl3 > Hf3Al2 > Hf5Al3 > Hf2Al3 > D0(23)-HfAl3 > Ll(2)-HfAl3 > Hf4Al3 > HfAl2. By using the procedure of Brugger, the calculated sound velocities in different directions for the Hf-Al intermetallics are anisotropic. The Debye temperatures were also estimated from the elastic constant evaluations of Hf-Al intermetallics. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available