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首页> 外文期刊>Journal of Applied Physics >Ab-initio molecular modeling of interfaces in tantalum-carbon system
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Ab-initio molecular modeling of interfaces in tantalum-carbon system

机译：钽-碳体系界面的从头算分子模型

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摘要

Processing of ultrahigh temperature TaC ceramic material with sintering additives of B4C and reinforcement of carbon nanotubes (CNTs) gives rise to possible formation of several interfaces (Ta2C-TaC, TaC-CNT, Ta2C-CNT, TaB2-TaC, and TaB2-CNT) that could influence the resultant properties. Current work focuses on interfaces developed during spark plasma sintering of TaC-system and performing ab initio molecular modeling of the interfaces generated during processing of TaC-B4C and TaC-CNT composites. The energy of the various interfaces has been evaluated and compared with TaC-Ta2C interface. The iso-surface electronic contours are extracted from the calculations eliciting the enhanced stability of TaC-CNT interface by 72.2%. CNTs form stable interfaces with Ta2C and TaB2 phases with a reduction in the energy by 35.8% and 40.4%, respectively. The computed Ta-C-B interfaces are also compared with experimentally observed interfaces in high resolution TEM images.
机译：使用B4C烧结添加剂和碳纳米管（CNT）增强剂对超高温TaC陶瓷材料进行处理可能会形成几种界面（Ta2C-TaC，TaC-CNT，Ta2C-CNT，TaB2-TaC和TaB2-CNT）可能会影响最终的性能。当前的工作集中在TaC系统的火花等离子体烧结过程中开发的界面，以及对TaC-B4C和TaC-CNT复合材料加工过程中生成的界面进行从头开始的分子建模。已经评估了各种界面的能量并将其与TaC-Ta2C界面进行了比较。从计算中提取了等值面电子轮廓，从而使TaC-CNT界面的稳定性提高了72.2％。 CNT与Ta2C和TaB2相形成稳定的界面，能量分别降低了35.8％和40.4％。在高分辨率TEM图像中，还将计算出的Ta-C-B界面与实验观察到的界面进行比较。

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