基于热解碳沉积的Particle-Filler(P-F)概念模型和Langmuir-Hinshelwood理论,提出了包含吸附/解吸附/脱氢的多步非均相反应动力学机制,实现了碳/碳复合材料制备中热解碳基体在碳纤维表面连续沉积及其织构形成过程的理论建模,并采用Gibbs系综Monte Carlo (MC)方法对化学气相渗透(CVI)工艺中热解碳基体的织构界面形成过程进行了数值模拟.研究表明:由于气相中小的芳香烃组分C6的吸附比线性小分子烃组分C2的吸附更容易受到抑制,因而限制了沉积表面的P-F双分子反应;随C6与C2浓度比值R的变化,热解碳的织构形成过程呈现双稳态分布,导致了2种不同的亚稳相碳即中织构(MT)和高织构(HT)热解碳的生成,并在碳/碳复合材料热解碳基体内部形成了鲜明的织构界面.进一步的计算表明:热解碳织构双稳态转变存在一个迟滞域,其大小受气相成分的组成参数R、线性小分子烃C2的初始浓度及沉积温度T的影响;为了得到均一织构的热解碳,应当在迟滞域外的区域合理选取CVI的工艺参数.
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