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Mechanical Engineering

2019

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Aerospace Engineering Publications

Molecular dynamics

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Slip Of Shuffle Screw Dislocations Through Tilt Grain Boundaries In Silicon, Hao Chen, Valery Levitas, Liming Xiong Feb 2019

Slip Of Shuffle Screw Dislocations Through Tilt Grain Boundaries In Silicon, Hao Chen, Valery Levitas, Liming Xiong

Aerospace Engineering Publications

In this paper, molecular dynamics (MD) simulations of the interaction between tilt grain boundaries (GBs) and a shuffle screw dislocation in silicon are performed. Results show that dislocations transmit into the neighboring grain for all GBs in silicon. For Σ3, Σ9 and Σ19 GBs, when a dislocation interacts with a heptagon site, it transmits the GB directly. In contrast, when interacting with a pentagon site, it first cross slips to a plane on the heptagon site and then transmits the GB. The energy barrier is also quantified using the climbing image nudged elastic band (CINEB) method. Results show that Σ3 ...