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Solubility of zirconium and silicon in molybdenum studied by first-principles calculations

Lenchuk, Olena and Rohrer, Jochen and Albe, Karsten (2015):
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, Elsevier Science Publishing, pp. 1-4, 97, ISSN 13596462, [Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2014.10.007],
[Article]

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.

Item Type: Article
Erschienen: 2015
Creators: Lenchuk, Olena and Rohrer, Jochen and Albe, Karsten
Title: Solubility of zirconium and silicon in molybdenum studied by first-principles calculations
Language: English
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.

Journal or Publication Title: Scripta Materialia
Volume: 97
Publisher: Elsevier Science Publishing
Uncontrolled Keywords: Bcc molybdenum, Solubility, First-principle calculation, Refractory metals
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Zentrale Einrichtungen
Date Deposited: 17 Nov 2014 12:53
Official URL: http://dx.doi.org/10.1016/j.scriptamat.2014.10.007
Identification Number: doi:10.1016/j.scriptamat.2014.10.007
Funders: 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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