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Title: Adhesion at WC/diamond interfaces - A theoretical study

We investigate the adhesion at the interface of face-centered tungsten-carbide (001) and diamond (001) from density-functional calculations. Four high-symmetry model interfaces, representing different lattice orientations for either side of the interface, are constructed to incorporate different degrees of strain arising due to lattice mismatch. The adhesion, estimated from the ideal work of separation, is found to be in the range of 4 - 7 J m{sup −2} and is comparable to that of metal-carbide interfaces. Maximum adhesion occurs when WC and diamond slabs have the same orientation, even though such a growth induces large epitaxial strain at the interface. From electronic structure calculations, we attribute the adhesion to covalent interaction between carbon p-orbitals as well as partial ionic interaction between the tungsten d- and carbon p-orbitals across the interface.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Engineering Design, Indian Institute of Technology Madras, Chennai – 600036 (India)
  2. Department of Physics and Nano-Functional Materials Technology Centre, Indian Institute of Technology Madras, Chennai – 600036 (India)
  3. Department of Physics, Indian Institute of Technology Madras, Chennai – 600036 (India)
Publication Date:
OSTI Identifier:
22490422
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADHESION; COMPARATIVE EVALUATIONS; COVALENCE; CRYSTAL DEFECTS; DENSITY FUNCTIONAL METHOD; DIAMONDS; ELECTRONIC STRUCTURE; EPITAXY; INTERFACES; ORIENTATION; STRAINS; TUNGSTEN; TUNGSTEN CARBIDES