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Computational alloy design

Alloy Design 200pxF. Tancret, I. Braems, E. Bertrand, L. Couturier

Our team, a pioneer in France in the domain, develops computer-aided alloy design methods, associating physical models (including computational thermodynamics using Calphad method and ab initio simulation) with artificial intelligence tools like data mining (machine learning) and multi-objective optimisation by genetic algorithms. These works, undertaken within academic or industrial collaborations, deal with many categories of materials (alloys based on Fe, Ni, Ti, Al, Mg; high entropy alloys HEA; complex concentrated alloys / compositionally complex alloys CCA), for a variety of applications (oil & gas / petrochemistry; energy / nuclear domain; aeronautics, automobile; micromechanics…).

Keywords: Alloy design, neural networks, first principles, Thermo-Calc, steels, stainles




The general principle of our computational alloy design method can be represented schematically as in the flow chart below. It is notably well illustrated in the PhD thesis of Edern Menou (2016) :


The other web pages present examples of accomplishments and of ongoing works.



Academic collaborations:

. Laboratoire des Sciences du Numérique de Nantes (LS2N) – Université de Nantes
. Laboratoire Georges Friedel (LGF) – Mines Saint-Étienne
. Lancaster University

Industrial collaborations:

Air Liquide, Aperam, Aubert&Duval, EDF, Framatome, Safran


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