Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

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

doi:10.3390/nano9040552

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

Journal Article · Thu Apr 04 00:00:00 EDT 2019 · Nanomaterials

DOI:https://doi.org/10.3390/nano9040552· OSTI ID:2373243

; Abdullah, Sharmin; ; Zubia, David

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.

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Sponsoring Organization:: USDOE

OSTI ID:: 2373243

Alternate ID(s):: OSTI ID: 1628506

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

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

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