Molecular-dynamics simulation of Al/SiC interface structures
Molecular-dynamics simulation of Al/SiC interface structures
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DOI：
10.1103/physrevb.59.10125
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发表时间：
1999-04-15
影响因子：
3.7
通讯作者：
Chen, CF
中科院分区：
文献类型：
--
作者：
Luo, X;Qian, GF;Chen, CF
采用Tersoff势和Ito-Kohr-Das Sarma势对Al/SiC界面的结构特性进行了分子动力学模拟。计算了Al和SiC表面低指数面之间形成的各种Al/SiC界面的原子构型和结合能。特定取向关系（OR）的存在与其内聚能之间的正相关性已被确定，并用作寻找更多Al/SiC OR的指导。结构无序是由Al-C相互作用主导的界面键合引起的，但仅限于界面附近的狭窄区域，从而保持Al和SiC之间的特定OR。结果表明，当OR在小范围内偏离理想排列时，结合能仅略有下降，表明这些非理想OR的稳定性。计算结果与实验结果吻合较好，为低折射率Al/SiC界面提供了原子级的描述。[S0163-1829（99）10115-2]。
Molecular-dynamics simulation employing Tersoff and Ito-Kohr-Das Sarma potentials has been performed to study structural properties of Al/SiC interfaces. The atomic configuration and cohesive energy of various Al/SiC interfaces formed between low-index planes of Al and SiC surfaces have been calculated. A positive correlation between the existence of a specific orientation relationship (OR) and its cohesive energy has been identified and used as a guide in search of more Al/SiC OR's. Structural disorder is induced by the interfacial bonding dominated by the Al-C interaction, but is limited to a narrow region near the interface, thus maintaining definite OR's between Al and SiC. It is shown that the cohesive energy decreases only slightly when the OR's deviate from the ideal arrangement within a small range,,suggesting the stability of these nonideal OR's. The calculated results are in good agreement with experiment and provide an atomic-level description for the low-index Al/SiC interfaces. [S0163-1829(99)10115-2].