Li, K. R. ; Lu, W. F. ; Li, C. J. ; Şopu, D. ; Sarac, B. ; Yi, J. H. ; Tan, J. ; Gao, P. ; Eckert, J. (2020)
Stability, elasticity and electronic structures of Co-Zr binary intermetallic compounds.
In: Philosophical Magazine, 100 (7)
doi: 10.1080/14786435.2020.1711979
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The structural properties, enthalpies of formation and entropic temperatures of five stable Co-Zr intermetallics were systematically investigated by first-principles calculations. The calculated enthalpy of formation was used to measure the phase stability of the Co-Zr intermetallic compounds, and the results reveal that CoZr has the highest phase stability among these Co-Zr compounds. Considering the change of temperature, the entropic temperature TS was used to illustrate the high-temperature stability of the Co-Zr intermetallic compounds. Additionally, the elastic constants, anisotropy indexes and Debye temperatures have been calculated. According to the calculated anisotropy indexes, CoZr2 has the highest elastic anisotropy among the Co-Zr binary compounds. Furthermore, the bonding characteristics of these compounds have also been investigated by calculating the electronic structures.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2020 |
| Autor(en): | Li, K. R. ; Lu, W. F. ; Li, C. J. ; Şopu, D. ; Sarac, B. ; Yi, J. H. ; Tan, J. ; Gao, P. ; Eckert, J. |
| Art des Eintrags: | Bibliographie |
| Titel: | Stability, elasticity and electronic structures of Co-Zr binary intermetallic compounds |
| Sprache: | Englisch |
| Publikationsjahr: | 9 Januar 2020 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Philosophical Magazine |
| Jahrgang/Volume einer Zeitschrift: | 100 |
| (Heft-)Nummer: | 7 |
| DOI: | 10.1080/14786435.2020.1711979 |
| Kurzbeschreibung (Abstract): | The structural properties, enthalpies of formation and entropic temperatures of five stable Co-Zr intermetallics were systematically investigated by first-principles calculations. The calculated enthalpy of formation was used to measure the phase stability of the Co-Zr intermetallic compounds, and the results reveal that CoZr has the highest phase stability among these Co-Zr compounds. Considering the change of temperature, the entropic temperature TS was used to illustrate the high-temperature stability of the Co-Zr intermetallic compounds. Additionally, the elastic constants, anisotropy indexes and Debye temperatures have been calculated. According to the calculated anisotropy indexes, CoZr2 has the highest elastic anisotropy among the Co-Zr binary compounds. Furthermore, the bonding characteristics of these compounds have also been investigated by calculating the electronic structures. |
| Freie Schlagworte: | First-principles, Co-Zr alloys, stability, elasticity, electronic structures |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 12 Apr 2022 05:34 |
| Letzte Änderung: | 12 Apr 2022 05:34 |
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