Phys Chem Chem Phys 2020 May 13;2218:10056-10062. doi: 10.1039/d0cp00887g.

Magnesium-rich nanoprecipitates in calcite: atomistic mechanisms responsible for toughening in Ophiocoma wendtii.

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The brittlestar Ophiocoma wendtii is theorised to employ a technique already used in metallurgy in order to optimise the mechanical properties of calcitic microlenses within their skeletons. These microlenses contain arrays of Mg-rich nanoprecipitates, which are proposed to inhibit crack propagation through the compression of the local host lattice. Here, we employ classical molecular dynamics in order to study the effects of Mg-rich nanoprecipitates on lattice strain, stress distributions and crack propagation in calcite. Our quantitative results on lattice strain and stress induced on the host matrix are compatible with empirical estimates. Simulations of crack propagation demonstrate that the inclusion of a Mg-rich region results in an increase in stress required to fracture the crystal, as well as higher residual stress in the fractured crystal. This is the result of an inhomogeneous stress distribution causing a more disordered fracture, as well as deflections of the crack away from the lowest energy (10.4) surface. The results agree with the proposal that the compression of the host lattice inhibits propagation, and offer insight into other mechanisms through which the nanoprecipitates affect crack propagation.

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