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中国物理学会期刊

磷烯纳米管的热稳定性与力学特性

Thermal stability and mechanical properties of phosphorene nanotubes

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  • 本文采用分子动力学方法系统研究了扶手椅型和锯齿型磷烯纳米管的热稳定性与力学特性。热稳定性研究表明,两类纳米管在室温以上均可稳定存在,临界温度分别为390 K(扶手椅型)和320 K(锯齿型),扶手椅型磷烯纳米管具有更好的稳定性。力学分析表明,两种手型纳米管的拉伸与压缩模量均呈现显著各向异性,并与二维磷烯相应取向上的弹性特性基本一致。温度升高显著降低磷烯纳米管的拉伸性能,从50 K升至300 K,两类纳米管的断裂强度下降约50%,断裂应变下降55%-60%。相比之下,磷烯纳米管的压缩性能受温度影响程度较弱,但锯齿型纳米管的屈曲性能在300 K(接近其热稳定极限)时急剧下降,此时两类纳米管的失效机制不同:扶手椅型是由局部屈曲主导的结构失稳,锯齿型则是以局部压溃主导的材料失效。相较未卷曲的二维磷烯,几何曲率引起的预应变效应削弱了磷烯纳米管的轴向抗拉伸能力,同时其屈曲应变也普遍降低,但屈曲强度因环向约束的“加固”效应反而增大。

    Phosphorene nanotubes (PNTs), one-dimensional counterparts of monolayer black phosphorus, exhibit chirality-dependent physical properties due to the inherent anisotropy of the phosphorene lattice. In this work, we perform molecular dynamics simulations to systematically investigate the thermal stability and mechanical behavior of armchair (0,44) and zigzag (60,0) PNTs with comparable diameters (~6.4 nm) under both tensile and compressive loadings across a temperature range of 50–300 K. Thermal stability analysis reveals that both PNTs remain stable above room temperature, with critical stability thresholds of 390 K for armchair and 320 K for zigzag PNTs, indicating superior thermal resilience of the armchair configuration. Mechanical characterization demonstrates pronounced anisotropy in both tensile and compressive moduli. At 300 K, the tensile moduli are 90.36 GPa (armchair) and 20.14 GPa (zigzag), while the compressive moduli are 98.40 GPa (armchair) and 20.43 GPa (zigzag). These values closely mirror the elastic behavior of monolayer phosphorene along corresponding crystallographic orientations. A strong thermal softening effect degrades tensile performance: as temperature rises from 50 K to 300 K, the fracture strength decreases by approximately 50% for both chiralities, accompanied by a 55–60% reduction in fracture strain. At 300 K, the armchair PNT exhibits higher fracture strength (3.43 GPa) but lower fracture strain (0.046) compared to the zigzag PNT (1.69 GPa and 0.093). Under compression, the temperature dependence is relatively weak overall. However, a striking chirality-specific failure mechanism emerges near the thermal stability limit. At 300 K, armchair PNTs fail via buckling-dominated structural instability, whereas zigzag PNTs undergo crushing-dominated material failure where thermally weakened P–P bonds rupture before buckling occurs. At room temperature, the buckling strengths are 2.32 GPa (armchair) and 2.13 GPa (zigzag), with corresponding buckling strains of 0.023 and 0.096, indicating superior compressibility of zigzag PNTs despite slightly lower strength. Compared to monolayer phosphorene, the curvature-induced prestrain from rolling into nanotubes weakens the axial tensile capacity—both tensile strength and fracture strain are reduced. Under compression, the critical buckling strain also decreases after rolling. However, the buckling strength increases for both chiralities as a result of the 'reinforcing effect' of the tubular geometry's circumferential constraint.

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