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  Phase diagram of grain boundary facet and line junctions in silicon

Alam, M., Lymperakis, L., & Neugebauer, J. (2020). Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials, 4(8): 083604. doi:10.1103/PhysRevMaterials.4.083604.

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Phase diagram of grain boundary facet and line junctions in silicon.pdf (Supplementary material), 4MB
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Phase diagram of grain boundary facet and line junctions in silicon.pdf
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 Creators:
Alam, Masud1, Author              
Lymperakis, Liverios2, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              

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Free keywords: Electronic properties; Grain boundaries; Impurities; Molecular dynamics; Optoelectronic devices; Phase diagrams; Silicon; Thermodynamic stability, Boundary energies; Boundary inclination; Fundamental mechanisms; Long range strains; Modified embedded atom methods; Opto-electronic materials; Prototype system; Segregation of impurities, Density functional theory
 Abstract: The presence of facets and line junctions connecting facets on grain boundaries (GBs) has a strong impact on the properties of structural, functional, and optoelectronic materials: They govern the mobility of interfaces, the segregation of impurities, as well the electronic properties. In the present paper, we employ density-functional theory and modified embedded atom method calculations to systematically investigate the energetics and thermodynamic stability of these defects. As a prototype system, we consider ς3 tilt GBs in Si. By analyzing the energetics of different faceted GBs, we derive a diagram that describes and predicts the reconstruction of these extended defects as a function of facet length and boundary inclination angle. The phase diagram sheds light upon the fundamental mechanisms causing GB faceting phenomena. It demonstrates that the properties of faceting are not determined solely by anisotropic GB energies but by a complex interplay between geometry and microstructure, boundary energies as well as long-range strain interactions. © 2020 authors. Published by the American Physical Society. Open access publication funded by the Max Planck Society.

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Language(s): eng - English
 Dates: 2020-08-24
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.4.083604
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 4 (8) Sequence Number: 083604 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953