First-principles calculations to investigate mechanical, electronic, optical, and thermodynamic properties of Zr-based ternary compounds

First-principles calculations to investigate mechanical, electronic, optical, and thermodynamic properties of Zr-based ternary compounds

In the present work, a computationally efficient and accurate methodology based on density functional theory is adopted to expound the structural characteristics, elastic, electronic, optical, and thermodynamic properties of zirconium (Zr)-boron (B)-Iridium (Ir) ternary compounds. The current calcul...

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Bibliographic Details
Main Authors: Yunxuan Zhou, Wenjun Tian, Quan Dong, Hailian Wang, Jie Zhang, Jun Tan
Format: Article
Language:English
Published: Elsevier 2023-03-01
Series:Journal of Materials Research and Technology
Subjects:
Zirconium alloys
Mechanical properties
Thermodynamic properties
Electronic properties
First-principles calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785423000856

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http://www.sciencedirect.com/science/article/pii/S2238785423000856

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