Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe
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
Author to whom correspondence should be addressed.
Received: 27 February 2019 / Revised: 18 March 2019 / Accepted: 22 March 2019 / Published: 4 April 2019
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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.
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MDPI and ACS Style
Aguirre, R.; Abdullah, S.; Zhou, X.; Zubia, D. Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe. Nanomaterials 2019, 9, 552.
Aguirre R, Abdullah S, Zhou X, Zubia D. Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe. Nanomaterials. 2019; 9(4):552.
Aguirre, Rodolfo; Abdullah, Sharmin; Zhou, Xiaowang; Zubia, David. 2019. "Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe." Nanomaterials 9, no. 4: 552.
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