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First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces

机译:Cu / TiN和Al / TiN界面的第一性原理研究:弱界面与强界面

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Using density functional theory based first-principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the ideal tensile and shear strengths of Cu(1 1 1)/TiN(1 1 1) and Al(1 1 1)/TiN(1 1 1) interfaces are calculated. While there is a strong orientation relation preference for the Al/TiN interface, there is no orientation relation preference for the Cu/TiN interface. Both the ideal tensile and shear strengths of Cu/TiN interfaces are lower than those of bulk Cu and TiN, suggesting such interfaces are weaker than their bulk components. By comparison, the ideal strengths of the Al/TiN interface are comparable to the constituents in the bulk form. Such contrasting interfaces can be a test-bed for studying the role of interfaces in determining the mechanical behavior of the nanolayered structures.
机译:使用基于密度泛函理论的第一性原理计算,我们证明了优选的界面平面取向关系由界面处的结合强度决定。计算了Cu(1 1 1)/ TiN(1 1 1)和Al(1 1 1)/ TiN(1 1 1)界面的热力学稳定性以及理想的拉伸强度和剪切强度。尽管对于Al / TiN界面有很强的取向关系偏好,但对于Cu / TiN界面却没有取向关系偏好。 Cu / TiN界面的理想抗张强度和剪切强度均低于块状Cu和TiN的抗张强度和剪切强度,这表明此类界面比其块状成分要弱。相比之下,Al / TiN界面的理想强度可与本体形式的成分相媲美。这样的对比界面可以是用于研究界面在确定纳米层结构的机械行为中的作用的试验台。

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