Abstract
Harnessing ab-initio electronic structure calculations, this study reveals the role of surface adsorbates on the tendency of brittle fracture - a key failure mode of minerals such as calcite. The results demonstrate that (1) adsorbates can both enhance and inhibit the tendency to fracture, depending on the bonding configuration of the adsorbate to the calcite surface, and (2) the disassociation/reaction of water at the surface substantially enhances its degrading effect on fracture. This establishes the feasibility for tuning in either direction the tendency of brittle minerals to fracture by manipulating the composition of secondary elements in environments and materials.
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