Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.; Meletis, Efstathios; Dumitrica, Traian

doi:10.1021/acsanm.8b00227

Title: Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

Journal Article · Thu Apr 19 00:00:00 EDT 2018 · ACS Applied Nano Materials

DOI:https://doi.org/10.1021/acsanm.8b00227· OSTI ID:1435189

Hu, Chongze ^[1];

^[2];

^[2]; Meletis, Efstathios ^[3];

^[1]

Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States). Department of Mechanical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS) and Computational Sciences & Engineering Division
Univ. of Texas, Arlington, TX (United States). Department of Materials Science and Engineering

Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. Additionally, in the pursuit of engineering strong nanoscale interfaces between cubic rock-salt (B1) domains, we investigate using density functional theory (DFT) coherent interface models designed based on hexagonal (HX) NiAs and WC structures, as well as experiment. The DFT screening of a collection of transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides indicates that the interface models provided by the HX polymorphs store little coherency strain and develop an energetic advantage as the valence-electron concentration increases. Finally, our result suggests that harnessing the polymorphism encountered in transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides for interface design represents a promising strategy for advancing superhard nanomaterials.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1435189

Journal Information:: ACS Applied Nano Materials, Vol. 1, Issue 5; ISSN 2574-0970

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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36 MATERIALS SCIENCE
coherent interfaces
density functional theory
mechanical properties
nanocomposites
superhard materials
transition-metal carbides and nitrides

Title: Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

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