Regensburg 2025 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 11: Topical Session: Defects of Defects
MM 11.7: Topical Talk
Dienstag, 18. März 2025, 12:30–13:00, H10
Atomistic structure of fcc-fcc interface in pure iron and in nanomultilayers: insight from atommistic modeling — •Helene Zapolsky1, Gilles Demange2, Yuri Borges Gomes Lima3, Anastasiai Titova4, and Renaud Patte5 — 1GPM, UMR 6634 University of Rouen, France — 2GPM, UMR 6634 University of Rouen, France — 3GPM, UMR 6634 University of Rouen, France — 4GPM, UMR 6634 University of Rouen, France — 5GPM, UMR 6634 University of Rouen, France
Very great interest in the structure of interphase interfaces between fcc and bcc crystals has historically arisen due to their technological importance in steels. These interfaces also play a crucial role in metallic nanomultilayers (NMLs), where the presence of numerous semi-coherent interfaces leads to a broad spectrum of novel and remarkable properties. One such system, the Cu/Mo NML, holds promise for thermal management applications due to the combination of copper's excellent thermal conductivity and molybdenum's low coefficient of thermal expansion. In these systems, defects at the fcc/bcc interface have a profound impact the thermal properties of the materials. Recently, the Quasiparticle Approach (QA), based on the phase-field methodology, has emerged as a powerful computational tool for modeling and predicting the atomic-scale structure of various interfaces. In this work, we employ atomistic modeling to examine the detailed structure of the fcc/bcc interface, exploring the relationship between this structure and the mode of interface propagation during displacive phase transformations in pure iron and in Cu/Mo NML.
Keywords: fcc/bcc interface; atomistic modeling; dislocations; displacive phase transformation; nanomultilayers