Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

R Aguirre and S Abdullah and XW Zhou and D Zubia, NANOMATERIALS, 9, 552 (2019).

DOI: 10.3390/nano9040552

Molecular dynamics (MD) simulations have been applied to study mobilities of sigma 3, sigma 7 and sigma 11 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 CdTe-CdTe... planes, where and - represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially TeCd-TeCd... 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 sigma 3 grain boundary has significantly lower mobility than the sigma 7 and sigma 11 grain boundaries. The sigma 7 Te- terminated grain boundary has lower mobility than the sigma 7 Cd- terminated grain boundary, and that the sigma 11 Cd-terminated grain boundary has lower mobility than the sigma 11 Te-terminated grain boundary.

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