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Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations

Pohl, Johan and Mueller, Michael and Seidl, Albrecht and Albe, Karsten (2010):
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations.
In: J. Cryst. Growth, Elsevier Science Publishing Company, pp. 1411-1415, 312, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022024809...],
[Article]

Abstract

Twin formation in silicon growth from the melt is examined by molecular dynamics (MD) simulations. For a moderate undercooling of 25 K. we find that twins do not nucleate on (111) microfacets in the perfect crystal, but exclusively occur in the vicinity of grain boundaries. Only at an undercooling of 150 K, we observe the formation of metastable twin bounded loops with incoherent interfaces to the matrix consisting of coherency and anticoherency dislocations. In conclusion, the nucleation of stable twins in silicon growth requires the presence of a grain boundary or more general of a three-phase boundary, but is unlikely to occur on ideal (111) facets because of the excess energy of the interfacial area between matrix and twinned crystal. (C) 2009 Elsevier B.V. All rights reserved.

Item Type: Article
Erschienen: 2010
Creators: Pohl, Johan and Mueller, Michael and Seidl, Albrecht and Albe, Karsten
Title: Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations
Language: English
Abstract:

Twin formation in silicon growth from the melt is examined by molecular dynamics (MD) simulations. For a moderate undercooling of 25 K. we find that twins do not nucleate on (111) microfacets in the perfect crystal, but exclusively occur in the vicinity of grain boundaries. Only at an undercooling of 150 K, we observe the formation of metastable twin bounded loops with incoherent interfaces to the matrix consisting of coherency and anticoherency dislocations. In conclusion, the nucleation of stable twins in silicon growth requires the presence of a grain boundary or more general of a three-phase boundary, but is unlikely to occur on ideal (111) facets because of the excess energy of the interfacial area between matrix and twinned crystal. (C) 2009 Elsevier B.V. All rights reserved.

Journal or Publication Title: J. Cryst. Growth
Volume: 312
Number: 8
Publisher: Elsevier Science Publishing Company
Uncontrolled Keywords: A1. Twin formation, A1. Computer simulation, A2. Growth from melt, B1. Semiconducting silicon
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 22 Feb 2012 16:17
Official URL: http://www.sciencedirect.com/science/article/pii/S0022024809...
Additional Information:

The 17th American Conference on Crystal Growth and Epitaxy/The 14th US Biennial Workshop on Organometallic Vapor Phase Epitaxy/The 6th International Workshop on Modeling in Crystal Growth

Identification Number: doi:10.1016/j.jcrysgro.2009.09.043
Related URLs:
Funders: This work has been supported by the German Federal Ministry for the Environment, Nature Conservation and Nuclear Safety under Grant no. 0329717C., Furthermore, we acknowledge grants of computer time from the Center of Scientific Computing (CSC) Frankurt and Hochschulrechenzentrum (HRZ) Darmstadt.
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