The anisotropy engineering of nanoporous zinc oxide (ZnO) frameworks has been performed by lattice dynamics simulation. A series of zinc oxide (ZnO) nanoporous framework structures was designed by creating nanopores with different sizes and shapes. We examined the size effects of varying several features of the nanoporous framework (namely, the removal of layers of atoms, surface-area-to-volume ratio, coordination number, porosity, and density) on its mechanical properties (including bulk modulus, Young’s modulus, elastic constant, and Poisson ratio) with both lattice dynamics simulations. We also found that the anisotropy of nanoporous framework can be drastically tuned by changing the shape of nanopores. The maximum anisotropy (defined by Y_max/Y_min) of the Young’s modulus value increases from 1.2 for bulk ZnO to 2.5 for hexagon-prism-shaped ZnO nanoporous framework structures, with a density of 2.72 g/cm³, and, even more remarkably, to 89.8 for a diamond-prism-shape at a density of 1.72 g/cm³. Our findings suggest a new route for desirable anisotropy and mechanical property engineering with nanoporous frameworks by editing the shapes of the nanopores for the desired anisotropy.

中文翻译：

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ZnO 纳米多孔框架的各向异性工程：晶格动力学模拟

纳米多孔氧化锌 (ZnO) 框架的各向异性工程已通过晶格动力学模拟进行。通过创建具有不同尺寸和形状的纳米孔，设计了一系列氧化锌（ZnO）纳米多孔框架结构。我们检查了纳米多孔框架的不同几个特征（即原子层的去除、表面积与体积比、配位数、孔隙率和密度）对其机械性能（包括体积模量、杨氏模量、弹性常数和泊松比）与两种晶格动力学模拟。我们还发现，纳米孔框架的各向异性可以通过改变纳米孔的形状来大幅调整。最大各向异性（由 Y _max /Y _min定义) 的杨氏模量值从块状 ZnO 的 1.2 增加到六角棱柱形 ZnO 纳米多孔骨架结构的 2.5，密度为 2.72 g/cm ³，甚至更显着地增加到金刚石棱柱形的 89.8密度为 1.72 g/cm ³。我们的研究结果表明，通过编辑纳米孔的形状以获得所需的各向异性，采用纳米多孔框架实现所需的各向异性和机械性能工程的新途径。