科研之友
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摘要
Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first-principles methods. Five stable structures are located, the lowest energy one being of P3(2)21 symmetry. Since interconversion between these structures requires only thermal energy, this provides an additional source of disorder within the vaterite structure.
- 出版日期2012
