Materials
with zero linear compressibility (ZLC) can counterintuitively
keep its crystal size along a specific direction under hydrostatic
high pressure, which makes ZLC materials novel promising functional
materials for compression resistance. Herein, for the first time,
we propose a modular “dumbbell”-like model for ZLC material
design, which is confirmed by three representative materials MCN2 (M = Ca, Fe or Li2) consisting of different structural
units. Density functional theory (DFT) calculations reveals that the
ZLC effect occurs along the alternatively stacking direction of the
negatively compressed NM pyramid and the positively compressed N–C–N
pillar. Our finding indicates that a “dumbbell”-like
structure endows materials ZLC property; meanwhile, the ZLC can be
furtherly tuned in value by submodule substituting. Moreover, “dumbbell”
ZLC candidates can be easily discovered, because of the high symmetry
and simplicity of the model. The findings provide new insights into
the mechanism of ZLC phenomenon and is inspirational for seeking and
designing new ZLC materials.
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