Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

Aguirre, Rodolfo; Abdullah, Sharmin; Zhou, Xiaowang; Zubia, David

doi:10.3390/nano9040552

Title: Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

Journal Article · Mon Apr 01 00:00:00 EDT 2019 · Nanomaterials

DOI:https://doi.org/10.3390/nano9040552· OSTI ID:1628506

Aguirre, Rodolfo ^[1]; Abdullah, Sharmin ^[1];

^[2]; Zubia, David ^[1]

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

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 $C d \cdot T e - C d \cdot T e$ … planes, where “·” and “−” represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially $T e \cdot C d - T e \cdot C d$ … 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.

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Research Organization:: Univ. of Texas at El Paso, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

Grant/Contract Number:: EE0005958; ACI-1053575

OSTI ID:: 1628506

Journal Information:: Nanomaterials, Vol. 9, Issue 4; ISSN 2079-4991

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (15)

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