A comprehensive first-principles insights into the physical properties of binary intermetallic Zr3Ir compound Article Swipe
Razu Ahmed
,
MdSajidul Islam
,
M. M. Hossain
,
M. A. Ali
,
M. M. Uddin
,
S. H. Naqib
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1016/j.rinma.2023.100518
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1016/j.rinma.2023.100518
We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr3Ir using the density functional theory (DFT). Many of the physical properties, including detailed direction dependent mechanical properties, hardness in different formalisms, Fermi surface topology, machinability, fracture toughness, optical properties, chemical bonding nature, and charge density distributions, are being investigated for the first time. According to this study, Zr3Ir exhibits ductile features, high machinability, significant metallic bonding, a small Vickers hardness with low Debye temperature, and a modest level of elastic anisotropy. Ductility, high level of machinability, and damage tolerance make this compound attractive for engineering applications. The mechanical and dynamical stabilities of Zr3Ir have been confirmed. The metallic nature of Zr3Ir is seen in the electronic band structures with a high electronic energy density of states at the Fermi level. The bonding nature has been explored by the charge density mapping and bond population analysis. Zr3Ir shows a remarkable electronic stability, as confirmed by the presence of a pseudogap in the electronic energy density of states at the Fermi level which is situated between the bonding and antibonding states. Energy dependent optical parameters show very good agreement with the electronic density of states profile. The reflectivity spectra reveal that Zr3Ir is a good reflector in the infrared and near-visible regions. Zr3Ir is an excellent ultra-violet (UV) radiation absorber. High refractive index at visible photon energies indicates that Zr3Ir could be used to improve the visual aspects of electronic displays. All the optical constants exhibit a moderate degree of anisotropy. Zr3Ir has a moderate melting point, high damage tolerance, and very low minimum thermal conductivity. The thermomechanical characteristics of Zr3Ir reveal that it is a potential thermal barrier coating material. The superconducting state parameters of Zr3Ir are also explored.
Related Topics
Concepts
Materials science
Density functional theory
Density of states
Machinability
Fermi level
WIEN2k
Electronic structure
Condensed matter physics
Vickers hardness test
Band gap
Computational chemistry
Composite material
Chemistry
Local-density approximation
Optoelectronics
Electron
Metallurgy
Physics
Quantum mechanics
Machining
Microstructure
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.rinma.2023.100518
- OA Status
- gold
- Cited By
- 3
- References
- 112
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4390191381
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4390191381Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1016/j.rinma.2023.100518Digital Object Identifier
- Title
-
A comprehensive first-principles insights into the physical properties of binary intermetallic Zr3Ir compoundWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-12-25Full publication date if available
- Authors
-
Razu Ahmed, MdSajidul Islam, M. M. Hossain, M. A. Ali, M. M. Uddin, S. H. NaqibList of authors in order
- Landing page
-
https://doi.org/10.1016/j.rinma.2023.100518Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1016/j.rinma.2023.100518Direct OA link when available
- Concepts
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Materials science, Density functional theory, Density of states, Machinability, Fermi level, WIEN2k, Electronic structure, Condensed matter physics, Vickers hardness test, Band gap, Computational chemistry, Composite material, Chemistry, Local-density approximation, Optoelectronics, Electron, Metallurgy, Physics, Quantum mechanics, Machining, MicrostructureTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
3Total citation count in OpenAlex
- Citations by year (recent)
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2025: 3Per-year citation counts (last 5 years)
- References (count)
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112Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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