An analytic model for grain-boundary expansions and cleavage energies
An analytic model for grain-boundary expansions and cleavage energies
复制标题
晶界膨胀和解理能的分析模型
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
A. Sutton
中科院分区：
文献类型：
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作者：
A. Sutton
摘要 使用原子相互作用的对势模型，分析了晶界的膨胀和解理能。通过将晶界能量分解为层相互作用能量，很容易看出，边界面中周期性的重要性是提供边界能量中当边界不相称时不存在的附加项。使用层相互作用能特别容易制定和计算不相称晶界的解理能。它们是使用松弛不通约边界模型来计算的，该模型由边界平面两侧的刚性晶体组成，允许浮动以获得平衡膨胀。通过分析得出膨胀和解理能对不相称边界的晶面间距的明显依赖性，并通过长周期相称边界的完全原子弛豫来证实。阐明了引起这些依赖性的因素......
Abstract Using a pair-potential model for atomic interactions, the expansions and cleavage energies of grain boundaries are analysed. By decomposing the energies of grain boundaries into layer interaction energies it is readily seen that the significance of periodicity in the boundary plane is to provide additional terms in the boundary energy that are absent when the boundary is incommensurate. Cleavage energies of incommensurate grain boundaries are particularly easy to formulate and compute using layer interaction energies. They are calculated using a model for a relaxed incommensurate boundary that consists of rigid crystals on either side of the boundary plane that are allowed to float to attain the equilibrium expansion. Clear dependences of the expansions and cleavage energies on the interplanar spacings of incommensurate boundaries are derived analytically and confirmed by full atomistic relaxation for long-period commensurate boundaries. The factors giving rise to these dependences are elucidated...