TY - JOUR
T1 - Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications
AU - Hu, Chongze
AU - Huang, Jingsong
AU - Sumpter, Bobby G.
AU - Meletis, Efstathios
AU - Dumitricǎ, Traian
N1 - Publisher Copyright:
Copyright © 2018 American Chemical Society.
PY - 2018/5/25
Y1 - 2018/5/25
N2 - Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. 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. 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.
AB - Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. 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. 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.
KW - coherent interfaces
KW - density functional theory
KW - mechanical properties
KW - nanocomposites
KW - superhard materials
KW - transition-metal carbides and nitrides
UR - http://www.scopus.com/inward/record.url?scp=85057115901&partnerID=8YFLogxK
U2 - 10.1021/acsanm.8b00227
DO - 10.1021/acsanm.8b00227
M3 - Article
AN - SCOPUS:85057115901
SN - 2574-0970
VL - 1
SP - 2029
EP - 2035
JO - ACS Applied Nano Materials
JF - ACS Applied Nano Materials
IS - 5
ER -