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

Journal Article · · ACS Applied Nano Materials
 [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
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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.

Research Organization:
Oak Ridge National Laboratory (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
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

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Figures / Tables (9)

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Related Subjects

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