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Grand-potential based phase-field model for systems with interstitial sites

Kubendran Amos, P. G. 1; Nestler, Britta 1
1 Institut für Angewandte Materialien – Computational Materials Science (IAM-CMS), Karlsruher Institut für Technologie (KIT)


Existing grand-potential based multicomponent phase-field model is extended to handle systems with interstitial sublattice. This is achieved by treating the concentration of alloying elements in site-fraction. Correspondingly, the chemical species are distinguished based on their lattice positions, and their mode of diffusion, interstitial or substitutional, is appropriately realised. An approach to incorporate quantitative driving-force, through parabolic approximation of CALPHAD data, is introduced. By modelling austenite decomposition in ternary Fe–C–Mn, albeit in a representative microstructure, the ability of the current formalism to handle phases with interstitial components, and to distinguish interstitial diffusion from substitutional in grand-potential framework is elucidated. Furthermore, phase transformation under paraequilibrium is modelled to demonstrate the limitation of adopting mole-fraction based formulation to treat multicomponent systems.

Verlagsausgabe §
DOI: 10.5445/IR/1000128299
Veröffentlicht am 02.02.2021
DOI: 10.1038/s41598-020-79956-x
Zitationen: 5
Zitationen: 6
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Computational Materials Science (IAM-CMS)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 30.12.2020
Sprache Englisch
Identifikator ISSN: 2045-2322
KITopen-ID: 1000128299
HGF-Programm 34.13.01 (POF III, LK 01) Material f.therm.,mechan.u.Umweltbelast.
Erschienen in Scientific reports
Verlag Nature Research
Band 10
Heft 1
Seiten Art. Nr. 22423
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
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