Bonding nature of metal/oxide incoherent interfaces by first-principles calculations
Bonding nature of metal/oxide incoherent interfaces by first-principles calculations
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DOI：
10.1103/physrevb.74.125423
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发表时间：
2006-09-01
影响因子：
3.7
通讯作者：
Ikuhara, Yuichi
中科院分区：
文献类型：
--
作者：
Matsunaga, Katsuyuki;Sasaki, Takeo;Ikuhara, Yuichi
采用第一性原理计算方法研究了大失配金属/氧化物异质界面的成键机制。以Ni/ZrO_2（111）非共格界面为模型体系，分析了界面结合特征及其与界面强度的关系。结果表明，界面原子对的化学键强烈地依赖于界面结构中原子的构型，从离子键到共价键/金属键都表现出位置依赖性。因此，即使在存在大的失配的情况下，也可以通过沿界面的有效化学键合转变沿着形成稳定的界面。第一性原理拉伸实验表明，这种键合多重性强烈影响界面的原子尺度断裂行为和理想机械强度。
A bonding mechanism of large-mismatched metal/oxide heterointerfaces, classified as incoherent interfaces, is investigated by first-principles calculations. As a model system, incoherent Ni/ZrO2(111) interfaces are selected, and the interfacial bonding characters and their relevance to the interface strength are analyzed. It is found that the chemical bonds of the interfacial atomic pairs are strongly dependent on the atomic configurations in the interface structures, and show a site-dependent character from ionic through covalent/metallic bonding. Thus, even in the presence of a large misfit, stable interfaces can be formed by an effective chemical bonding transition along the interfaces. First-principles tensile tests show that such a bonding multiplicity strongly affects the atomic-scale fracture behavior and ideal mechanical strength of the interfaces.