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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) (SC-22)
OSTI Identifier:
1435189
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Journal Article: 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. doi: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. doi: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. doi:10.1021/acsanm.8b00227.
@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 = {Thu Apr 19 00:00:00 EDT 2018},
month = {Thu Apr 19 00:00:00 EDT 2018}
}

Journal Article:
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