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High-Throughput First-Principles Search for Ceramic Superlattices with Improved Ductility and Fracture Resistance

19 Pages Posted: 5 Oct 2020 Publication Status: Accepted

See all articles by Nikola Koutná

Nikola Koutná

Vienna University of Technology - Institute of Materials Science and Technology

Alexander Brenner

Institute of Materials Science and Technology, TU Wien

David Holec

Montanuniversität Leoben - Department of Materials Science

Paul H. Mayrhofer

TU Wien - Institute of Materials Science and Technology

Abstract

Superlattices—alternating coherently grown materials of nm thicknesses—proved their potential for enhancing typically antagonistic properties of ceramics: ductility, hardness, and fracture toughness. Material selection, however, is far from trivial, as superlattice films do not simply combine mechanical properties of their layer components. Here we employ high-throughput density functional theory calculations to develop design guidelines for nanolaminates combining cubic transition metal nitride and/or carbide ceramics. Out of 153 MX/M*X* superlattices (M = Al, Ti, Zr, Hf, Nb, V, Ta, Mo, W, and X = C, N) 145 are chemically and mechanically stable and most often contain vacancies on the non-metallic sublattice. Superior ductility together with moderate-to-high fracture toughness and interface strength (above that of the cubic TiN) narrow the set of perspective candidates. Key ingredients promoting the interface-induced enhancement of hardness and/or fracture toughness are lattices parameter and shear modulus mismatch of the layer components. Adding the requirement of phonon stability yields MoN/TaN; WN/TiN; VC/TaN; NbC/M*N, M* = Mo, W; TaC/M*N, M* = Mo, W; MoC/TaN; and WC/X*N, M* = Nb, Ta; as the top aspirants for novel superlattice films.

Keywords: Ab initio calculations, Superlattice, Ductility, Toughness, High-throughput screening

Suggested Citation

Koutná, Nikola and Brenner, Alexander and Holec, David and Mayrhofer, Paul H., High-Throughput First-Principles Search for Ceramic Superlattices with Improved Ductility and Fracture Resistance. Available at SSRN: https://ssrn.com/abstract=3683517 or http://dx.doi.org/10.2139/ssrn.3683517

Nikola Koutná (Contact Author)

Vienna University of Technology - Institute of Materials Science and Technology

Karlsplatz 13
Vienna
Austria

Alexander Brenner

Institute of Materials Science and Technology, TU Wien

David Holec

Montanuniversität Leoben - Department of Materials Science

Leoben
Austria

Paul H. Mayrhofer

TU Wien - Institute of Materials Science and Technology

Vienna, 1060
Austria

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