2021
DOI: 10.1007/s11249-021-01462-6
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Stress Anisotropy Severely Affects Zinc Phosphate Network Formation

Abstract: Using density-functional theory based simulations, we study how initially disconnected zinc phosphate molecules respond to different externally imposed deformations. Hybridization changes are observed in all cases, in which the coordination of zinc atoms changes irreversibly from tetrahedral to seesaw and square pyramidal, whereby the system stiffens substantially. The point at which stiff networks are formed does not only depend on the hydrostatic pressure. Stress anisotropy generally reduces the required hyd… Show more

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Cited by 9 publications
(11 citation statements)
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“…The more anisotropic the deformation, the more linear becomes the final Lewis structure. The spatial separation of cations and anions increases with the degree of anisotropy, which is consistent with the lower energy of reaction for anisotropic deformation reported previously 24 . For mode (a) and (b) only one net or charging proton transfer occurs, while mode (c) leads to two proton transfers.…”
Section: Resultssupporting
confidence: 91%
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“…The more anisotropic the deformation, the more linear becomes the final Lewis structure. The spatial separation of cations and anions increases with the degree of anisotropy, which is consistent with the lower energy of reaction for anisotropic deformation reported previously 24 . For mode (a) and (b) only one net or charging proton transfer occurs, while mode (c) leads to two proton transfers.…”
Section: Resultssupporting
confidence: 91%
“…Even those hydrogen atoms became immobile after the systems were relaxed to the next available, zero-stress energy minimum, and then re-equilibrated at 450 K. During the initial compression, hydrogen atoms started to become mobile, even those not formally participating in the reaction, when the deformation exceeded roughly 50% of the critical deformation, at which enthalpy suddenly decreased. Given that hydrostatic pressures p and shear stresses τ (to be precise, the second deviatoric stress invariants), at which the transitions are expected to occur quasi-instantaneously are approximately 24 (p, τ) = (a) (4.0,1.2) , (b) (3.1,2.6) and (c) (1.2, 2.1), each time in units of GPa, the onset of ion mobility could already occur at a hydrostatic pressures being just a little above 0.6 GPa. These numbers might become even smaller in experimental systems, depending on the time scale of asperity collision.…”
Section: Resultsmentioning
confidence: 99%
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