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

Abstract

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.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [1]
  1. Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States). Department of Mechanical Engineering
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS) and Computational Sciences & Engineering Division
  3. Univ. of Texas, Arlington, TX (United States). Department of Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1435189
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Nano Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Journal ID: ISSN 2574-0970
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; coherent interfaces; density functional theory; mechanical properties; nanocomposites; superhard materials; transition-metal carbides and nitrides

Citation Formats

Hu, Chongze, Huang, Jingsong, Sumpter, Bobby G., Meletis, Efstathios, and Dumitrica, Traian. Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications. United States: N. p., 2018. Web. https://doi.org/10.1021/acsanm.8b00227.
Hu, Chongze, Huang, Jingsong, Sumpter, Bobby G., Meletis, Efstathios, & Dumitrica, Traian. Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications. United States. https://doi.org/10.1021/acsanm.8b00227
Hu, Chongze, Huang, Jingsong, Sumpter, Bobby G., Meletis, Efstathios, and Dumitrica, Traian. Thu . "Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications". United States. https://doi.org/10.1021/acsanm.8b00227. https://www.osti.gov/servlets/purl/1435189.
@article{osti_1435189,
title = {Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications},
author = {Hu, Chongze and Huang, Jingsong and Sumpter, Bobby G. and Meletis, Efstathios and Dumitrica, Traian},
abstractNote = {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.},
doi = {10.1021/acsanm.8b00227},
journal = {ACS Applied Nano Materials},
number = 5,
volume = 1,
place = {United States},
year = {2018},
month = {4}
}

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Cited by: 5 works
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Figures / Tables:

Scheme 1 Scheme 1: Reactive Magnetron Sputtering (Left) Synthesis of Transition-Metal Carbide and Nitride Nanocomposites with Coherent Interfaces (Right)

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Works referenced in this record:

Superhard Coating Materials
journal, March 2003

  • Chung, Yip-Wah; Sproul, William D.
  • MRS Bulletin, Vol. 28, Issue 3
  • DOI: 10.1557/mrs2003.56

Recent search for new superhard materials: Go nano!
journal, September 2013

  • Veprek, Stan
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 31, Issue 5
  • DOI: 10.1116/1.4818590

Friedel Oscillations are Limiting the Strength of Superhard Nanocomposites and Heterostructures
journal, January 2009


Review: Transition metal-based nanolamellar phases
journal, September 2010


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Understanding why the thinnest SiN x interface in transition-metal nitrides is stronger than the ideal bulk crystal
journal, June 2010


The inorganic crystal structure data base
journal, May 1983

  • Bergerhoff, G.; Hundt, R.; Sievers, R.
  • Journal of Chemical Information and Modeling, Vol. 23, Issue 2
  • DOI: 10.1021/ci00038a003

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

    Works referencing / citing this record:

    A highly asymmetric interfacial superstructure in WC: expanding the classic grain boundary segregation and new complexion theories
    journal, January 2020

    • Luo, Zhishan; Hu, Chongze; Xie, Lin
    • Materials Horizons, Vol. 7, Issue 1
    • DOI: 10.1039/c9mh00969h

      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.