Abstract One of the key issues for composites is the formation mechanism and stability of the interface. Experimental technology and first-principles calculations with quasiharmonic approach considering the phonon and thermal electronic contribution are adopted to clarify the thermodynamics and thermal stress of the interface of tungsten carbide particle reinforced iron matrix (WCP/Fe) composites under finite temperature. The most favorable formation path of Fe3W3C at the interface is 3Fe+2WC + W2C→Fe3W3C+2C + W. For WCP/Fe and WCP/Co composites, the thermal stress of Co3W3C is smaller than Fe3W3C as the transition phase of the interface, and Fe is less suitable to be applied as the matrix of composites than Co. Our research provides significant guidance to improve the interfacial strength and stability of WCP/Fe composites.

中文翻译：

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WCp/Fe复合材料界面反应和热应力的热力学分析

摘要 复合材料的关键问题之一是界面的形成机制和稳定性。采用实验技术和考虑声子和热电子贡献的准调和方法的第一性原理计算，阐明了碳化钨颗粒增强铁基（WCP/Fe）复合材料在有限温度下界面的热力学和热应力。Fe3W3C在界面最有利的形成路径是3Fe+2WC+W2C→Fe3W3C+2C+W。对于WCP/Fe和WCP/Co复合材料，Co3W3C作为界面过渡相的热应力小于Fe3W3C， Fe 比 Co 更不适合作为复合材料的基体。我们的研究为提高 WCP/Fe 复合材料的界面强度和稳定性提供了重要指导。