title: Theory and modelling of diamond fracture from an atomic perspective.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC, USA brenner@ncsu.edu.
authors.forename: Donald W
authors.initials: DW
authors.lastname: Brenner
authors.affiliation: International Technology Center, Research Triangle Park, NC, USA.
authors.forename: Olga A
authors.initials: OA
authors.lastname: Shenderova
keywords: chemical vapour deposition; density functional theory; diamond fracture; molecular simulation