Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, 97
doi: 10.1016/j.scriptamat.2014.10.007
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We investigate the solubility of zirconium and silicon in molybdenum using a supercell approach within the framework of electronic density-functional theory. The heat of solution is calculated for various supercells and an extrapolation procedure is applied to correct for finite-size effects. An analysis of size (lattice distortion) and chemical (bond strength) contributions to the heat of solution is applied to explain different solubility limits of Zr and Si. The charge redistribution around substitutionals is quantitatively estimated using a Bader charge analysis.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2015 |
| Autor(en): | Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Solubility of zirconium and silicon in molybdenum studied by first-principles calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 2015 |
| Verlag: | Elsevier Science Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Scripta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 97 |
| DOI: | 10.1016/j.scriptamat.2014.10.007 |
| Kurzbeschreibung (Abstract): | We investigate the solubility of zirconium and silicon in molybdenum using a supercell approach within the framework of electronic density-functional theory. The heat of solution is calculated for various supercells and an extrapolation procedure is applied to correct for finite-size effects. An analysis of size (lattice distortion) and chemical (bond strength) contributions to the heat of solution is applied to explain different solubility limits of Zr and Si. The charge redistribution around substitutionals is quantitatively estimated using a Bader charge analysis. |
| Freie Schlagworte: | Bcc molybdenum, Solubility, First-principle calculation, Refractory metals |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen |
| Hinterlegungsdatum: | 17 Nov 2014 12:53 |
| Letzte Änderung: | 16 Sep 2016 10:01 |
| PPN: | |
| Sponsoren: | The research was supported by the German Science Foundation (DFG) through project AL 578/9-1 within the research unit FOR 727 “Beyond Nickel-base Superalloys”. |
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