论文标题
钻石施瓦茨人的机械性能：从分子动力学模拟到3D打印
Mechanical Properties of Diamond Schwarzites: From Molecular Dynamics Simulations to 3D Printing
论文作者
论文摘要
Schwarzites是具有高斯负曲率的多孔晶体结构。在这项工作中，我们研究了两种基于碳的钻石schwarzites（D688和D8BAL）的机械行为和能量吸收特性。我们进行了完全原子分子动力学（MD）模拟。优化的MD原子模型用于生成用于通过融合沉积建模（FDM）（FDM）的3D打印（聚乳酸（PLA）聚合物丝）的宏观尺度模型。研究了原子模型和3D打印模型下单轴压缩下的机械性能。机械测试是在3D打印的Schwarzites上进行的，其中发现变形机制与MD模拟中观察到的变形机制相似。这些结果暗示了与结构拓扑主导的无关机械行为。该结构表现出高特异性能量吸收和压碎力效率〜0.8，这表明3D打印的钻石schwarzites是良好的候选者，作为吸收能量的材料。
Schwarzites are porous crystalline structures with Gaussian negative curvature. In this work, we investigated the mechanical behavior and energy absorption properties of two carbon-based diamond schwarzites (D688 and D8bal). We carried out fully atomistic molecular dynamics (MD) simulations. The optimized MD atomic models were used to generate macro-scale models for 3D-printing (PolyLactic Acid (PLA) polymer filaments) through Fused Deposition Modelling (FDM). Mechanical properties under uniaxial compression were investigated for both the atomic models and the 3D-printed ones. Mechanical testings were performed on the 3D-printed schwarzites where the deformation mechanisms were found to be similar to those observed in MD simulations. These results are suggestive of a scale-independent mechanical behavior that is dominated by structural topology. The structures exhibit high specific energy absorption and crush force efficiency ~0.8, which suggest that the 3D-printed diamond schwarzites are good candidates as energy-absorbing materials.
