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Title: Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical {l_angle}001{r_angle} tilt grain boundaries

Abstract

Atomic structures and energies of symmetrical {l_angle}001{r_angle} tilt grain boundaries (GB{close_quote}s) in diamond have been calculated over a wide range of misorientation angle using a many-body analytic potential, and for some selected short-period grain boundaries with tight-binding and first-principles density-functional methods. The grain boundary energies from the tight-binding and first-principles methods are about 75{percent} of those calculated with the analytic bond-order potential. The energy rankings of the GB{close_quote}s calculated with the empirical potential, however, are similar to that calculated from the tight-binding and the density functional approaches. Atomic-level energy and stress distributions calculated with the bond-order potential reveal relations between local interface reconstruction and the extent and value of hydrostatic and shear stresses. From the calculated local volume strain and hydrostatic stress fields, the atomic bulk moduli are evaluated, and zones of different elastic behavior in the vicinity of the interface are defined. {copyright} {ital 1999} {ital The American Physical Society}

Authors:
;  [1];  [2]
  1. Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 (United States)
  2. Physics/H-Division, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)
Publication Date:
OSTI Identifier:
686446
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60; Journal Issue: 10; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GRAIN BOUNDARIES; DIAMONDS; SIMULATION; CRYSTAL STRUCTURE; FUNCTIONAL ANALYSIS; STRAINS; FILMS; ELASTICITY

Citation Formats

Shenderova, O.A., Brenner, D.W., and Yang, L.H. Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical {l_angle}001{r_angle} tilt grain boundaries. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.7043.
Shenderova, O.A., Brenner, D.W., & Yang, L.H. Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical {l_angle}001{r_angle} tilt grain boundaries. United States. doi:10.1103/PhysRevB.60.7043.
Shenderova, O.A., Brenner, D.W., and Yang, L.H. Wed . "Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical {l_angle}001{r_angle} tilt grain boundaries". United States. doi:10.1103/PhysRevB.60.7043.
@article{osti_686446,
title = {Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical {l_angle}001{r_angle} tilt grain boundaries},
author = {Shenderova, O.A. and Brenner, D.W. and Yang, L.H.},
abstractNote = {Atomic structures and energies of symmetrical {l_angle}001{r_angle} tilt grain boundaries (GB{close_quote}s) in diamond have been calculated over a wide range of misorientation angle using a many-body analytic potential, and for some selected short-period grain boundaries with tight-binding and first-principles density-functional methods. The grain boundary energies from the tight-binding and first-principles methods are about 75{percent} of those calculated with the analytic bond-order potential. The energy rankings of the GB{close_quote}s calculated with the empirical potential, however, are similar to that calculated from the tight-binding and the density functional approaches. Atomic-level energy and stress distributions calculated with the bond-order potential reveal relations between local interface reconstruction and the extent and value of hydrostatic and shear stresses. From the calculated local volume strain and hydrostatic stress fields, the atomic bulk moduli are evaluated, and zones of different elastic behavior in the vicinity of the interface are defined. {copyright} {ital 1999} {ital The American Physical Society}},
doi = {10.1103/PhysRevB.60.7043},
journal = {Physical Review, B: Condensed Matter},
number = 10,
volume = 60,
place = {United States},
year = {1999},
month = {9}
}