分子動力学法によるα-アルミナの表面・粒界の計算

概要

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Simulation of surfaces and grain boundaries of α-alumina were carried out by the molecular dynamics method using an ionic pair potential. Simulation of five different surfaces, (1^^-101), (1^^-104), (11^^-02), (112^^-0), (0001), showed that, although a distorted structure formed at the surface, the calculated surface energies(γ_<sv>)were similar to each other. Simulations of five grain boundary misorientations(general, near Σ11, basal twin, Σ7, Σ3 grain boundaries)showed that both the structure and calculated grain boundary energy(γ_<gb>)were markedly different for each boundary. The values of γ_<sv> and γ_<gb> were similar to those reported in previous simulation studies, but were larger than the experimentally measured values. The energy ratios, γ_<gb>/γ_<sv> were in the range 0.07 to 1.11, which was comparable to experimental values previously determined. The molecular dynamics simulation of surfaces and grain boundaries is shown to be a useful technique for the microstructural design of ceramics on the atomic scale.
社団法人日本セラミックス協会の論文
1998-12-01