On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials

Carolina Baruffi
2021
Journal paper

In nanocrystalline diamond thin films, the high grain boundary density and the associated grain boundary properties may dominate the overall material behavior. In the present work, we systematically investigate (111) twist grain boundaries in diamond carbon by using atomistic simulations with Tersoff-type potential. Our work reveals the relation between atomic scale grain boundary structure and bicrystallography, bond deformation, point defect population. A comparative study with diamond silicon highlights general trends in the grain boundary energy as a function of the misorientation. We predict a transition between glide-plane grain boundary position and shuffle-plane grain boundary with increasing misorientation in diamond cubic materials with a (111) twist grain boundary. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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Carolina Baruffi
2021
Journal paper

Abstract

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https://infoscience.epfl.ch/record/288104?ln=en

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Related concepts (7)

Diamond

Diamond is a solid form of the element carbon with its atoms arranged in a crystal structure called diamond cubic. Another solid form of carbon known as graphite is the chemically stable form of carbon at room temperature and pressure, but diamond is metastable and converts to it at a negligible rate under those conditions. Diamond has the highest hardness and thermal conductivity of any natural material, properties that are used in major industrial applications such as cutting and polishing tools.

Grain boundary strengthening

In materials science, grain-boundary strengthening (or Hall–Petch strengthening) is a method of strengthening materials by changing their average crystallite (grain) size. It is based on the observation that grain boundaries are insurmountable borders for dislocations and that the number of dislocations within a grain has an effect on how stress builds up in the adjacent grain, which will eventually activate dislocation sources and thus enabling deformation in the neighbouring grain as well.

Grain boundary

In materials science, a grain boundary is the interface between two grains, or crystallites, in a polycrystalline material. Grain boundaries are two-dimensional defects in the crystal structure, and tend to decrease the electrical and thermal conductivity of the material. Most grain boundaries are preferred sites for the onset of corrosion and for the precipitation of new phases from the solid. They are also important to many of the mechanisms of creep.