Abstract Atomistic modeling is used to investigate the mechanical response to compressive and tensile straining of the Bagaryatskii orientation relationship between ferrite and cementite within pearlite. A range of interlamellar spacings and ferrite to cementite ratios are considered and values for important mechanical properties, including elastic modulus, yield stress, flow stress, and ductility, are determined. These values are fit to simple elasto-plastic models, thus allowing for the easy interpolation of states not simulated. Transverse loading can be described using simple 1-D composite theory, while longitudinal loading requires the consideration of the strain compatibility of the interface. The mechanical properties are shown to be largely dependent on the volume ratios of the cementite and ferrite, with the interlamellar spacing having an increasing role as it reaches smaller values. Additionally, the effect of the interface is discussed and characterized, including its role as a nucleation site for dislocations in both the ferrite and cementite.

中文翻译：

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铁素体-渗碳体界面力学性能的原子学研究：Bagaryatskii 取向

摘要 原子模型用于研究珠光体中铁素体和渗碳体之间的 Bagaryatskii 取向关系对压缩和拉伸应变的机械响应。考虑了一系列层间间距和铁素体与渗碳体的比率，并确定了重要机械性能的值，包括弹性模量、屈服应力、流动应力和延展性。这些值适用于简单的弹塑性模型，因此可以轻松插入未模拟的状态。横向加载可以使用简单的一维复合理论来描述，而纵向加载需要考虑界面的应变兼容性。机械性能在很大程度上取决于渗碳体和铁素体的体积比，随着层间间距达到较小的值，其作用越来越大。此外，还讨论并表征了界面的影响，包括其作为铁素体和渗碳体中位错成核位点的作用。