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High-Pressure Phase Favored by a Symmetry-Recognized Nanoconfinement Effect
Shengnan Wang1, Di Yin1, Zhenyu Li1
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Abstract:
Recently, a high-pressure phase (B2) of KI has been experimentally observed in the inner space of single-walled carbon nanotubes. Our first-principles calculations indicate that in a confined nanospace, relative stabilities of the high-pressure B2 phase and the low-pressure B1 phase of KI are not necessarily determined by their external pressures. As a result of crystal symmetry differences, different phases are preferred at different K/I ratios. Such a symmetry-recognized confinement effect opens a new avenue for nanomaterials synthesis.
