Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 142, Issue -, Pages 332-337Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2017.09.060
Keywords
High-entropy alloys; First-principles calculation; Maximum entropy; Elastic properties
Categories
Funding
- National Natural Science Foundation of China [51471164]
- National Key R&D Program of China [2016YFB0701302]
- Informalization Construction Project of Chinese Academy of Sciences [INFO-115-B01]
- NSFC-Guangdong Joint Fund
Ask authors/readers for more resources
By first-principles calculation, elastic properties of seven single phase high-entropy alloys (HEAs) with excellent properties are presented in our work. A new method Maximum Entropy (MaxEnt) was adopted. The method is an algorithm that can be used to study the lattice distortion effect of HEAs. CP2K first-principles simulation package was employed for calculation. The comparison of calculated elastic properties of TaNbHfZrTi with experimental data is made and the agreement is found to be quite good. Elastic properties of AlMoNbTiV are close to the calculated data from Coherent Potential Approximation (CPA), and the reasons were discussed. The influence of lattice distortions on elastic properties were also studied. Furthermore, elastic properties of a series of refractory HEAs were predicted. These results demonstrate that MaxEnt model can properly describe HEAs. (C) 2017 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
Share Paper
