Optimal sampling and interpolation

Shekhawat, Hanumant Singh

doi:10.3990/1.9789036534734

Cited by 2 publications

(2 citation statements)

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“…The GB structures used in this study were generated by using the algorithm introduced in Ref. [44], and are available online [53]. In order to minimize boundary effects, we used GB structures that were 1000Å wide, thus the GB was 500Å from the boundaries.…”

Section: Methodsmentioning

confidence: 99%

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A generalized Read–Shockley model and large scale simulations for the energy and structure of graphene grain boundaries

2016

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The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric graphene GBs. We have simulated over 79,000 graphene GBs to explore the configuration space of GBs in graphene. We use a generalized Read-Shockley theory and the Frank-Bilby relation to develop analytical expressions for the GB energy as a function of the misorientation angle and the line angle, and elucidate the salient structural features of the low energy GB configurations.

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Section: Methodsmentioning

confidence: 99%

“…We use the AIREBO potential [54,8] as implemented in the LAMMPS code [45], and all our GB configurations are thoroughly relaxed, and allow for out of plane deformations (see the Methods Section for details). The GB structures used in this study are available online [53].…”

Section: Introductionmentioning

confidence: 99%