Formation of nanotwin networks during high-temperature crystallization of amorphous germanium
Abstract
Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei at high temperatures. We find that crystallization occurs by the recurrent transfer of atoms via a diffusive process from the amorphous phase into suitably-oriented crystalline layers. We accompany our simulations with a comprehensive thermodynamic and kinetic analysis of the growth process, which explains the energy balance and the interfacial growth velocities governing grain growth. For the <111> crystallographic orientation, we find a degenerate atomic rearrangement process, with two zero-energy modes corresponding to a perfect crystalline structure and the formation of a Σ3 twin boundary. Continued growth in this direction results in the development a twin network, in contrast with all other growth orientations, where the crystal grows defect-free. This particular mechanism of crystallization from amorphous phases is also observed during solid-phase epitaxial growth of <111> semiconductor crystals, where growth is restrained to one dimension. Lastly, we calculate the equivalent X-ray diffraction pattern of the obtained nanotwin networks, providing grounds for experimental validation.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Pennsylvania, Philadelphia, PA (United States)
- Univ. of California, Los Angeles, CA (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1236767
- Report Number(s):
- LA-UR-15-25117
Journal ID: ISSN 2045-2322; srep17251
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 5; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; atomistic models; synthesis and processing
Citation Formats
Sandoval, Luis, Reina, Celia, and Marian, Jaime. Formation of nanotwin networks during high-temperature crystallization of amorphous germanium. United States: N. p., 2015.
Web. doi:10.1038/srep17251.
Sandoval, Luis, Reina, Celia, & Marian, Jaime. Formation of nanotwin networks during high-temperature crystallization of amorphous germanium. United States. https://doi.org/10.1038/srep17251
Sandoval, Luis, Reina, Celia, and Marian, Jaime. Thu .
"Formation of nanotwin networks during high-temperature crystallization of amorphous germanium". United States. https://doi.org/10.1038/srep17251. https://www.osti.gov/servlets/purl/1236767.
@article{osti_1236767,
title = {Formation of nanotwin networks during high-temperature crystallization of amorphous germanium},
author = {Sandoval, Luis and Reina, Celia and Marian, Jaime},
abstractNote = {Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei at high temperatures. We find that crystallization occurs by the recurrent transfer of atoms via a diffusive process from the amorphous phase into suitably-oriented crystalline layers. We accompany our simulations with a comprehensive thermodynamic and kinetic analysis of the growth process, which explains the energy balance and the interfacial growth velocities governing grain growth. For the <111> crystallographic orientation, we find a degenerate atomic rearrangement process, with two zero-energy modes corresponding to a perfect crystalline structure and the formation of a Σ3 twin boundary. Continued growth in this direction results in the development a twin network, in contrast with all other growth orientations, where the crystal grows defect-free. This particular mechanism of crystallization from amorphous phases is also observed during solid-phase epitaxial growth of <111> semiconductor crystals, where growth is restrained to one dimension. Lastly, we calculate the equivalent X-ray diffraction pattern of the obtained nanotwin networks, providing grounds for experimental validation.},
doi = {10.1038/srep17251},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Thu Nov 26 00:00:00 EST 2015},
month = {Thu Nov 26 00:00:00 EST 2015}
}
Web of Science
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