Ab initio thermodynamics of complex alloys: The case of Al- and Mn-doped ferritic steels. (1st May 2019)

• Record Type: Journal Article
• Authors: Besson, Rémy; Dequeker, Jérôme; Thuinet, Ludovic; Legris, Alexandre
• Is Part Of: Acta materialia. Volume 169(2019)
• Page Start: 284
• Page End: 300
• Publication Date: 2019-05-01
• Subjects: Ferritic steels -- Atomic-scale simulations -- Thermodynamics -- Cluster models; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2019.03.014
• Languages: English
• ISSNs: 1359-6454

Abstract

Abstract: In the context of Al and Mn-doped ferritic steels, we progressively elaborate an atomic-scale energy model to reproduce the thermodynamic behaviour of quaternary FeAlMnC on a bcc lattice. This model is built on physical concepts: DFT calculations, pair Hamiltonians, non-configurational thermal effects, these elements being combined in a reasoned way to lead to a mastered and predictive formulation. In particular, this approach allows to explore the correlation between ordering in substitutional ternary FeAlMn and interstitial carbon, which brings new elements to the metallurgy of carbon in ferritic steels. Graphical abstract: Image 1