Theory and modelling of diamond fracture from an atomic perspective

Discussed in this paper are several theoretical and computational approaches that have been used to better understand the fracture of both single-crystal and polycrystalline diamond at the atomic level. The studies, which include first principles calculations, analytic models and molecular simulatio...

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Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 2015-03, Vol.373 (2038), p.20140139
Main Authors: Brenner, Donald W., Shenderova, Olga A.
Format: Article
Language:English
Subjects:
Chemical Vapour Deposition
Density Functional Theory
Diamond Fracture
Molecular Simulation
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Summary:Discussed in this paper are several theoretical and computational approaches that have been used to better understand the fracture of both single-crystal and polycrystalline diamond at the atomic level. The studies, which include first principles calculations, analytic models and molecular simulations, have been chosen to illustrate the different ways in which this problem has been approached, the conclusions and their reliability that have been reached by these methods, and how these theory and modelling methods can be effectively used together.
ISSN:1364-503X
1471-2962
DOI:10.1098/rsta.2014.0139