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Interface energetics and structure of the pearlitic microstructure in steels: An atomistic and continuum investigation
Acta Materialia ( IF 9.4 ) Pub Date : 2018-08-01 , DOI: 10.1016/j.actamat.2018.05.051
Matthew Guziewski , Shawn P. Coleman , Christopher R. Weinberger

Abstract Atomistic modeling is used to investigate the energetics and structures of commonly reported orientation relationships between ferrite and cementite within pearlite: the Bagaryatskii, the Isaichev, and the Pitsch-Petch, as well as their associated near orientations. Dislocation arrays are found to form for all orientation relationships, with their spacing and direction a function of lattice mismatch. Within each orientation relationship, different interfacial chemistries are found to produce identical dislocation spacings and line directions, but differing interfacial energies. This chemistry component to the interfacial energy is characterized and it is determined that in addition to the lattice mismatch, there are two structural factors within the cementite terminating plane that affect the energetics: the presence of like site iron pairs and proximity of carbon atoms to the interface. Additionally, an alternate method for determining the interfacial energy of systems in which there are multiple chemical potentials for a single element is developed and implemented, an approach which is likely valid for other similar systems. The Isaichev orientation relationship is found to be the most favorable, while the “near” orientation relationships are found to be at least as energetically favorable as their parent orientation relationships. A continuum model based on O-lattice theory and anisotropic continuum theory was also applied to the atomistic results, yielding interfacial energy approximations that match well with those from atomistics and allowing for the characterization of the Burgers vectors, which are found to lie in high symmetry directions of the ferrite within the interface plane.

中文翻译:

钢中珠光体显微组织的界面能量和结构:原子和连续研究

摘要 原子模型用于研究珠光体中铁素体和渗碳体之间常见取向关系的能量学和结构:Bagaryatskii、Isaichev 和 Pitsch-Petch,以及它们相关的近取向。发现所有取向关系都会形成位错阵列,其间距和方向是晶格失配的函数。在每种取向关系中,发现不同的界面化学会产生相同的位错间距和线方向,但界面能不同。表征了界面能的这种化学成分,并确定除了晶格失配外,渗碳体终止面内还有两个影响能量学的结构因素:类似位点铁对的存在和碳原子与界面的接近。此外,还开发并实施了一种用于确定系统界面能的替代方法,其中单个元素具有多种化学势,该方法可能适用于其他类似系统。发现 Isaichev 取向关系是最有利的,而“近”取向关系被发现至少与其父取向关系在能量上一样有利。基于 O 晶格理论和各向异性连续介质理论的连续介质模型也应用于原子结果,产生与原子学的那些近似匹配的界面能近似值,并允许表征 Burgers 向量,
更新日期:2018-08-01
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