Mass transport properties of ternary Fe(C, O) alloys revealed by multi-component cluster synergies

Thomas Schuler (1) , Maylise Nastar (1) , Luca Messina (1, 2)

1 SRMP - Service de recherches de métallurgie physique
2 KTH - KTH Royal Institute of Technology [Stockholm]

We investigate flux coupling properties in Fe(C), Fe(O) and Fe(C,O) alloys at the atomic-scale, based on ab initio data. Our study relies on a novel and effective framework to evaluate and rationalize mass transport properties in multi-component dilute systems. This approach is based on a cluster expansion of transport coefficients, each cluster contribution being computed independently from the atomic scale using the KineCluE code. At variance with previous studies, we are able to consider clusters larger than defect-solute pairs, which gives access to the study of synergetic effects and the whole complexity of temperature-composition dependent kinetic properties in multi-component alloys.

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Mécanique statistique [cond-mat.stat-mech]

Thomas Schuler, Maylise Nastar, Luca Messina. Mass transport properties of ternary Fe(C, O) alloys revealed by multi-component cluster synergies. Physical Review Materials, 2020, 4 (020401), https://doi.org/10.1103/PhysRevMaterials.4.020401. ⟨10.1103/PhysRevMaterials.4.020401⟩. ⟨cea-03775669⟩