Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe
Abstract
Molecular dynamics (MD) simulations have been applied to study mobilities of Σ3, Σ7 and Σ11 grain boundaries in CdTe. First, an existing MD approach to drive the motion of grain boundaries in face-centered-cubic and body-centered-cubic crystals was generalized for arbitrary crystals. MD simulations were next performed to calculate grain boundary velocities in CdTe crystals at different temperatures, driving forces, and grain boundary terminations. Here a grain boundary is said to be Te-terminated if its migration encounters sequentially … planes, where “·” and “−” represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially … planes. Grain boundary mobility laws, suitable for engineering time and length scales, were then obtained by fitting the MD results to Arrhenius equation. These studies indicated that the Σ3 grain boundary has significantly lower mobility than the Σ7 and Σ11 grain boundaries. The Σ7 Te-terminated grain boundary has lower mobility than the Σ7 Cd-terminated grain boundary, and that the Σ11 Cd-terminated grain boundary has lower mobility than the Σ11 Te-terminated grain boundary.
- Authors:
-
[2];
- Department of Electrical and Computer Engineering, University of Texas at El Paso, El Paso, TX 79968, USA
- Mechanics of Materials Department, Sandia National Laboratories, Livermore, CA 94550, USA
- Publication Date:
- Research Org.:
- Univ. of Texas at El Paso, TX (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)
- OSTI Identifier:
- 1628506
- Grant/Contract Number:
- EE0005958; ACI-1053575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nanomaterials
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 4; Journal ID: ISSN 2079-4991
- Publisher:
- MDPI
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Science & Technology - Other Topics; Materials Science
Citation Formats
Aguirre, Rodolfo, Abdullah, Sharmin, Zhou, Xiaowang, and Zubia, David. Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe. United States: N. p., 2019.
Web. doi:10.3390/nano9040552.
Aguirre, Rodolfo, Abdullah, Sharmin, Zhou, Xiaowang, & Zubia, David. Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe. United States. https://doi.org/10.3390/nano9040552
Aguirre, Rodolfo, Abdullah, Sharmin, Zhou, Xiaowang, and Zubia, David. Mon .
"Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe". United States. https://doi.org/10.3390/nano9040552. https://www.osti.gov/servlets/purl/1628506.
@article{osti_1628506,
title = {Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe},
author = {Aguirre, Rodolfo and Abdullah, Sharmin and Zhou, Xiaowang and Zubia, David},
abstractNote = {Molecular dynamics (MD) simulations have been applied to study mobilities of Σ3, Σ7 and Σ11 grain boundaries in CdTe. First, an existing MD approach to drive the motion of grain boundaries in face-centered-cubic and body-centered-cubic crystals was generalized for arbitrary crystals. MD simulations were next performed to calculate grain boundary velocities in CdTe crystals at different temperatures, driving forces, and grain boundary terminations. Here a grain boundary is said to be Te-terminated if its migration encounters sequentially C d · T e − C d · T e … planes, where “·” and “−” represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially T e · C d − T e · C d … planes. Grain boundary mobility laws, suitable for engineering time and length scales, were then obtained by fitting the MD results to Arrhenius equation. These studies indicated that the Σ3 grain boundary has significantly lower mobility than the Σ7 and Σ11 grain boundaries. The Σ7 Te-terminated grain boundary has lower mobility than the Σ7 Cd-terminated grain boundary, and that the Σ11 Cd-terminated grain boundary has lower mobility than the Σ11 Te-terminated grain boundary.},
doi = {10.3390/nano9040552},
journal = {Nanomaterials},
number = 4,
volume = 9,
place = {United States},
year = {Mon Apr 01 00:00:00 EDT 2019},
month = {Mon Apr 01 00:00:00 EDT 2019}
}
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