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Journal of Electron Microscopy 48(3): 245-251 (1999)
© 1999 Oxford University Press

Structure modelling of {sigma}3 and {sigma}9 coincident boundaries in CVD diamond thin films

Yaogang Zhang1,*, Hideki Ichinose, megumi nakanose2, Kunio Ito and Yoichi Ishida

Department of Materials Science, Faculty of Engineering, The University of Tokyo Hongo 7–3–1, Bunkyo-Ku. Tokyo 113
2Aerospace Division, Nissan Motor Corporation momoi 3–5–1, Suginami-Ku, Tokyo 167, Japan

*To whom correspondence should be addressed. E-mail: zhang{at}frl.cl.nec.co.jp

High-resolution electron microscopy (HREM) was used to investigate the structure of {sigma}3 and {sigma}9 coincident-site-lattice (CSL) boundaries in chemical vapour deposited (CVD) polycrystalline diamond thin films. In the incoherent {sigma}3 boundaries, such as {112} S3, {111}/{115} S3, and {001}/{221}S3 boundaries, no rigid-body translation parallel to >111< direction was identified. The structural units in their atomic models consisted of symmetrical five and seven membered rings, which contained non-tetra-coordinated sites. The {sigma}9 CSL boundary was always parallel to a {114} plane. Its structural units were composed of irregular five- and seven-membered rings, which also contained non-tetra-coordinated sites. Computer image simulations based on multislice calculations were performed using unrelaxed atomic models containing dangling bonds. The simulation results revealed that the models could describe the atomic structure of the boundaries quite well, except for the {112} S3 boundary, where a rigid-body translation perpendicular to the boundary plane is necessary to reproduce the experimental image. Although the reconstruction structure could not be observed along (110) axis directly, the possible influence of the non-tetra-coordinated sites on the boundary stability was discussed in relation to the electronic structure of the boundaries.

Keywords     atomic structure modelling, high-resolution electron microscopy, computer image simulation, grain boundaries, CVD diamond thin films.

Received     28 August 1998, accepted 2 March 1999


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