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分子模拟方法和高性能计算的进展为材料领域的虚拟过程工程提供了可能,即可以从微观层面以可视化和在线交互的方式复现并虚拟操控一些纳米材料的完整制备过程并全面测量其机械和热力学性质。本文以晶硅气相化学沉积过程和硅纳米线导热系数的预测为例,探讨并初步展示了这种可能性。文章表明:通过单独调控反应、扩散两种主要控制机制可以揭示它们的竞争协调对所制备的晶体结构与形貌的影响,为其定向调控提供指导与依据;通过大规模的原子模拟,可以直接获得微米以上尺度的硅、碳等材料的机械和热力学性质,克服有限尺寸效应。材料虚拟过程工程的最终实现将为其构效关系的机理研究和优化设计与制备调控提供强有力手段。
Advances in molecular simulation methods and high-performance computing have provided the possibility for virtual process engineering in the field of materials to reproduce and virtually manipulate the complete preparation of some nanomaterials from a micro-level in a visual and online way and to fully measure their mechanical and / Thermodynamic properties. In this paper, the chemical vapor deposition of crystalline silicon and the prediction of the thermal conductivity of silicon nanowires are taken as an example to explore and tentatively demonstrate this possibility. The article shows that the two main control mechanisms of reaction and diffusion can reveal the influence of their coordination and coordination on the structure and morphology of the prepared crystals, and provide guidance and basis for their orientation regulation. Through large-scale atomic simulation, Obtain mechanical and thermodynamic properties of silicon, carbon and other materials above the micron scale to overcome the limited size effect. The ultimate realization of material virtual process engineering will provide a powerful means for the mechanism study of its structure-activity relationship and the optimization design and preparation control.