ArticlePloS one2026
Anisotropic fracture mechanics of pre-cracked T4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature.
Article in PloS one, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
An atomistic study is conducted to elucidate the fracture behavior of pristine and centrally pre-cracked T4,4,4-graphyne nanosheets (150 Å × 150 Å) under uniaxial tension in both X- and Y-directions. Stress-strain responses are analyzed as functions of crack length (30-60 Å), orientation (0°-90°), and temperature (200-1000 K). Elastic modulus degradation is captured by power-law and trigonometric models, yielding high correlation coefficients. Ultimate tensile strength and fracture strain are shown to decline with increasing crack length and temperature, while toughness and mode I fracture toughness illustrate anisotropic energy absorption and crack-tip shielding effects, particularly under X-loading where ligament bridging and bond rotation mechanisms are activated. Thermal softening is modeled via the Wachtman equation, revealing near-linear modulus reduction and an inversion of directional stiffness at elevated temperatures. The results demonstrate that crack-length thresholds (~30% of sheet width) and mixed-mode loading conditions critically govern the transition from ductile-like to brittle fracture regimes in anisotropic 2D graphyne nanosheets.
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