The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations
Joint Authors
Guo, Fuda
Wu, Junyan
Liu, Shuai
Zhan, Yongzhong
Source
Advances in Condensed Matter Physics
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-07-17
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT).
The calculated formation enthalpies show that these compounds are all thermodynamically stable.
Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level.
Elastic properties have been taken into consideration.
The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3 has the strongest deformation resistance.
The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus.
The calculated theoretical hardness of α-In3Zr is higher than the other In-Zr compounds.
American Psychological Association (APA)
Guo, Fuda& Wu, Junyan& Liu, Shuai& Zhan, Yongzhong. 2016. The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations. Advances in Condensed Matter Physics،Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1094929
Modern Language Association (MLA)
Guo, Fuda…[et al.]. The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations. Advances in Condensed Matter Physics No. 2016 (2016), pp.1-8.
https://search.emarefa.net/detail/BIM-1094929
American Medical Association (AMA)
Guo, Fuda& Wu, Junyan& Liu, Shuai& Zhan, Yongzhong. The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations. Advances in Condensed Matter Physics. 2016. Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1094929
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1094929