無限層化合物ACuO_2(A=Sr, Ca)の分子動力学シミュレーション

概要

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The stability of an infinite-layer compound ACuO_2 (A=Sr, Ca) at high temperature was studied by molecular dynamics simulation. For SrCuO_2 the infinite-layer structure was well reproduced at 300 K. However inspection of the simulated structure revealed that oxygen ions displaced from initially planar CuO_2 layer to the c-direction by ±19 pm alternatively. This structure was stable up to 1200 K and transformed to an amorphous phase above 1300 K. For CaCuO_2 the infinite-layer structure was unstable even at 300 K. Simulations in which cation in A site was substituted revealed that large cation in A site is responsible for the stabilization of the structure, consistent with the experimental results.
社団法人日本セラミックス協会の論文
1995-05-01