Abstract The character of interface misfit dislocations is determined according to interface crystallography and minimization of interface energy, which includes coherent interface energy and dislocation line energy. The core energy of dislocations is generally ignored in such analysis. In this work, we demonstrate that the core energy of misfit dislocations is dependent on the mechanical and thermal loading condition, and ultimately determines the nature of interface misfit dislocation patterns (MDP). Employing atomistic simulations with empirical interatomic potentials, we show the transformation of conventional MDP consisting of a/2 dislocation into an alternative MDP consisting of mixed a and a/2 dislocations under elevated temperatures and/or normal-to-interface tensile stresses. Although a type dislocations typically have greater line energy in bulk, molecular statics/dynamics calculations show that a type misfit dislocations are preferred over a/2 type under elevated temperatures and/or normal-to-interface tensile stresses due to their reduced core energy. In addition, we found that the a dislocations possess significantly reduced vacancy formation energies compared to the a/2 dislocations. The potential application of this unique property of the alternative dislocation pattern for nanoscale multilayered composite as a functional material is discussed.

中文翻译：

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半相干 FCC {100} 界面中的替代错配位错模式

摘要 界面错配位错的特征取决于界面晶体学和界面能的最小化，包括相干界面能和位错线能。在这种分析中，位错的核心能量通常被忽略。在这项工作中，我们证明了错配位错的核心能量取决于机械和热载荷条件，并最终决定了界面错配位错模式 (MDP) 的性质。利用具有经验原子间势的原子模拟，我们展示了由 a/2 位错组成的常规 MDP 到由混合 a 和 a/2 位错组成的替代 MDP 在升高的温度和/或界面法向拉伸应力下的转变。尽管 a 型位错通常具有更大的线能，但分子静力学/动力学计算表明，在高温和/或界面法向拉伸应力下，a 型错配位错优于 a/2 型，因为它们的核心能量较低。此外，我们发现与 a/2 位错相比，a 位错具有显着降低的空位形成能。讨论了纳米级多层复合材料作为功能材料的替代位错模式的这种独特性质的潜在应用。我们发现，与 a/2 位错相比，a 位错具有显着降低的空位形成能。讨论了纳米级多层复合材料作为功能材料的替代位错模式的这种独特性质的潜在应用。我们发现，与 a/2 位错相比，a 位错具有显着降低的空位形成能。讨论了纳米级多层复合材料作为功能材料的替代位错模式的这种独特性质的潜在应用。