Missing-atom structure of diamond Σ5 (001) twist grain boundary

Peter Steneteg, Valeriu Chirita, Natalia Dubrovinskaia, Leonid Dubrovinsky, and Igor A. Abrikosov
Phys. Rev. B 84, 144112 – Published 17 October 2011

Abstract

We carried out a combined experimental and theoretical study of grain boundaries in polycrystalline diamond, aimed at achieving the conditions in which grain boundaries are equilibrated. Raman spectra of compacted at high-pressure and high-temperature diamond powders allow us to identify signals from sp2-bonded atoms, in addition to a strong peak at 1332 cm1, corresponding to sp3-bonded carbon. To verify our interpretation of the experiment, Σ5 (001) twist grain boundaries of polycrystalline diamond were studied by means of molecular dynamics simulations using the technique proposed by von Alfthan et al. [Phys. Rev. Lett. 96, 055505 (2006)]. We find that grain-boundary (GB) configurations, from which one atom is removed, have significantly lower energy compared to those obtained with conventional techniques. These calculated GBs are highly ordered, a few monolayers thick, in agreement with experimental observations, and are primarily sp2 bonded. This paper underlines the importance of varying the number of atoms within GBs in molecular dynamics simulations to correctly predict the GB ground-state structure.

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  • Received 5 May 2011

DOI:https://doi.org/10.1103/PhysRevB.84.144112

©2011 American Physical Society

Authors & Affiliations

Peter Steneteg1,*, Valeriu Chirita1, Natalia Dubrovinskaia2, Leonid Dubrovinsky3, and Igor A. Abrikosov1

  • 1Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden
  • 2Materialphysik und Technologie, Lehrstuhl für Kristallographie, Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany
  • 3Bayerisches Geoinstitut, Universität Bayreuth, Universittstrasse 30, 95440 Bayreuth, Germany

  • *petst@ifm.liu.se

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Vol. 84, Iss. 14 — 1 October 2011

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