Abstract Metastable orientation relationships (ORs) between Cu and Cr are stabilized via epitaxial thin film deposition, with the initial layer of Cu(001) or Cr(001) grown epitaxially on MgO(001). The Bain OR is observed by x-ray diffraction and scanning/transmission electron microscopy for Cu(001) / Cr(001). In contrast, three Cr/Cu ORs are found for Cr deposition on Cu(001): the Pitsch OR, and two previously unreported ORs related to the Bain and Pitsch ORs, respectively. Ab initio calculations predict the energetics of these metastable ORs, and reveal that the deformation resistance of Cr makes the Bain OR energetically unfavorable when Cr films are deposited on Cu(001). These results show that kinetic constraints imposed by controlling the substrate surface and deposition conditions can lead to metastable interfacial structures.

中文翻译：

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薄膜Cu-Cr双层中的亚稳态取向关系

摘要 Cu 和 Cr 之间的亚稳态取向关系 (ORs) 通过外延薄膜沉积得到稳定，初始层 Cu(001) 或 Cr(001) 在 MgO(001) 上外延生长。通过 X 射线衍射和扫描/透射电子显微镜观察 Cu(001)/Cr(001) 的贝恩 OR。相比之下，在 Cu(001) 上发现了三个 Cr/Cu ORs 用于 Cr 沉积：Pitsch OR，以及两个先前未报告的 ORs，分别与 Bain 和 Pitsch ORs 相关。从头算计算预测了这些亚稳态 OR 的能量，并表明当 Cr 薄膜沉积在 Cu(001) 上时，Cr 的变形抗力使贝恩 OR 在能量上不利。这些结果表明，通过控制基材表面和沉积条件施加的动力学约束可导致亚稳态界面结构。