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  Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential

Stechmann, G., Zaefferer, S., & Raabe, D. (2018). Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential. Modelling and Simulation in Materials Science and Engineering, 26(4): 045009. doi:10.1088/1361-651X/aaba87.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E6B5-F Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E6B6-E
Genre: Journal Article

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 Creators:
Stechmann, Guillaume1, Author              
Zaefferer, Stefan2, Author              
Raabe, Dierk1, Author              
Affiliations:
1Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863381              
2Microscopy and Diffraction, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863391              

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Free keywords: Grain boundaries; II-VI semiconductors; Semiconductor alloys; Zinc alloys, Bond-order potential; CdTe; Coincidence site lattice grain boundaries; Grain boundary structure; Interface energy; Interface planes; Molecular statics; Structure and energetics, Cadmium telluride
 Abstract: The structure and energetics of coincidence site lattice grain boundaries (GB) in CdTe are investigated by mean of molecular statics simulations, using the Cd-Zn-Te bond-order potential (second iteration) developed by Ward et al (2012 Phys. Rev. B 86 245203; 2013 J. Mol. Modelling 19 5469-77). The effects of misorientation (Σ value) and interface plane are treated separately, complying with the critical need for full five-parameter characterization of GB. In addition, stoichiometric shifts, occurring between the inner interfaces and their adjacent atomic layers, are also predicted, revealing the energetic preference of Te-rich boundaries, opening opportunities for crystallography-based intrinsic interface doping. Our results also suggest that the intuitive assumption that Σ3 boundaries with low-indexed planes are more energetically favorable is often unfounded, except for coherent twins developing on 111 boundary planes. Therefore, Σ5, 7 or 9 boundaries, with lower interface energy than that of twin boundaries lying on different facets, are frequently encountered. © 2018 IOP Publishing Ltd.

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Language(s): eng - English
 Dates: 2018
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/1361-651X/aaba87
BibTex Citekey: Stechmann2018
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Title: Modelling and Simulation in Materials Science and Engineering
  Abbreviation : Modelling Simul. Mater. Sci. Eng
Source Genre: Journal
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Publ. Info: London : IOP Pub.
Pages: - Volume / Issue: 26 (4) Sequence Number: 045009 Start / End Page: - Identifier: ISSN: 0965-0393
CoNE: /journals/resource/954925581155