Analyzing the Effect of Composition, Density, and the Morphology of the “free” Carbon Phase on Elastic Moduli in Silicon Oxycarbide Ceramics
Analyzing the Effect of Composition, Density, and the Morphology of the “free” Carbon Phase on Elastic Moduli in Silicon Oxycarbide Ceramics
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DOI：
10.1016/j.jeurceramsoc.2022.11.025
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发表时间：
2022-11
影响因子：
5.7
通讯作者：
Shariq Haseen;P. Kroll
中科院分区：
文献类型：
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作者：
Shariq Haseen;P. Kroll
我们进行原子模拟模型的结构和计算的碳氧化硅陶瓷的弹性性能。我们探索单个参数-组成，密度，碳含量-解开相互依赖，很难在实验研究中分开。每个参数进行了研究，通过动态模拟在有限的温度范围内的温度。随着数百万原子模型在模拟盒大至40 nm，我们揭示了迄今为止的“隐藏”参数：“自由”碳相的形态。碳相在SiCO非晶基体中的嵌入、分布和互连严重影响材料的力学性能。因此，我们呼吁开发新的表征技术，将量化碳在这个和类似的系统中的形态。
We perform atomistic simulations to model structures and calculate elastic properties of silicon oxycarbide ceramics. We explore individual parameters – composition, density, carbon content – to disentangle mutual dependencies that are difficult to separate in experimental studies. Each parameter is studied through dynamic simulations at finite temperatures for a wide range of temperatures. With multi-million atom models in simulation boxes as large as 40 nm, we reveal a hitherto “hidden” parameter: the morphology of the “free” carbon phase. Embedding, distribution, and interconnection of the carbon phase inside the amorphous matrix of SiCO severely impact the material's mechanical properties. As a consequence, we call for the development of new characterization techniques that will quantify the morphology of carbon in this and similar systems.