First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys
Abstract
:1. Introduction
2. Computational Procedure
3. Results and Discussion
3.1. Structural and Electronic Properties
3.2. Phonon Dispersion Curve of VIrSi Half-Heusler Alloys
3.3. Mechanical Properties
3.4. Thermoelectric Properties of VIrSi Half-Heusler Alloys
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Materials | Methods | |||
---|---|---|---|---|
VIrSi | Present Work | 5.69 | 218.3 | 4.22 |
Experiment | - | - |
C (GPa) | C (GPa) | C (GPa) | G (GPa) | B (GPa) | E (Gpa) | Pugh Ratio | Poisson Ratio | Zener Anisotropy | Debye Temp. (K) | |
---|---|---|---|---|---|---|---|---|---|---|
This work | 295.02 | 180.10 | 109.13 | 84.36 | 218.43 | 224.17 | 2.589 | 0.2768 | 1.899 | 391.94 |
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Adebambo, P.O.; Adetunji, B.I.; Uto, O.T.; Kenmoe, S.; Adebayo, G.A. First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys. Crystals 2022, 12, 1838. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12121838
Adebambo PO, Adetunji BI, Uto OT, Kenmoe S, Adebayo GA. First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys. Crystals. 2022; 12(12):1838. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12121838
Chicago/Turabian StyleAdebambo, Paul O., Bamidele I. Adetunji, Oghenekevwe T. Uto, Stephane Kenmoe, and Gboyega A. Adebayo. 2022. "First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys" Crystals 12, no. 12: 1838. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12121838