Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films

Herrig, Friederike; Music, Denis; Völker, Bernhard; Hans, Marcus; Pöllmann, Peter J.; Ravensburg, Anna L.; Schneider, Jochen M.

doi:10.3390/met8060384

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Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films

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Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen, Germany

Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, Germany

Author to whom correspondence should be addressed.

Metals 2018, 8(6), 384; https://doi.org/10.3390/met8060384

Received: 30 April 2018 / Revised: 18 May 2018 / Accepted: 24 May 2018 / Published: 26 May 2018

(This article belongs to the Special Issue First-Principles Approaches to Metals, Alloys, and Metallic Compounds)

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Abstract

The sputter deposition of FeMn thin films with thicknesses in the range of hundred nanometres and beyond requires relatively high growth temperatures for the formation of the face-centred cubic (fcc) phase, which results in high thin film roughness. A low temperature synthesis strategy, based on local epitaxial growth of a 100 nm thick fcc FeMn film as well as a Cu nucleation layer on an α-Al₂O₃ substrate at 160 °C, enables roughness values (R_a) as low as ~0.6 nm, which is in the same order of magnitude as the pristine substrate (~0.1 nm). The synthesis strategy is guided by ab initio calculations, indicating very strong interfacial bonding of the Cu nucleation layer to an α-Al₂O₃ substrate (work of separation 5.48 J/m²)—which can be understood based on the high Cu coordination at the interface—and between fcc FeMn and Cu (3.45 J/m²). Accompanied by small lattice misfits between these structures, the strong interfacial bonding is proposed to enable the local epitaxial growth of a smooth fcc FeMn thin film. Based on the here introduced synthesis strategy, the implementation of fcc FeMn based thin film model systems for materials with interface dominated properties such as FeMn steels containing κ-carbide precipitates or secondary phases appears meaningful. View Full-Text

Keywords: interphase; FeMn; density-functional theory

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MDPI and ACS Style

Herrig, F.; Music, D.; Völker, B.; Hans, M.; Pöllmann, P.J.; Ravensburg, A.L.; Schneider, J.M. Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films. Metals 2018, 8, 384. https://doi.org/10.3390/met8060384

AMA Style

Herrig F, Music D, Völker B, Hans M, Pöllmann PJ, Ravensburg AL, Schneider JM. Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films. Metals. 2018; 8(6):384. https://doi.org/10.3390/met8060384

Chicago/Turabian Style

Herrig, Friederike, Denis Music, Bernhard Völker, Marcus Hans, Peter J. Pöllmann, Anna L. Ravensburg, and Jochen M. Schneider. 2018. "Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films" Metals 8, no. 6: 384. https://doi.org/10.3390/met8060384

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