Тип публикации: статья из журнала
Год издания: 2020
Идентификатор DOI: 10.1021/acsami.0c12351
Ключевые слова: intrinsic isotropic zero thermal expansion, phonon mode, first-principals vibration analysis, borate, sodalite cage structure
Аннотация: Zero thermal expansion (ZTE) materials, keeping size constant as temperature varies, are valuable for resisting the deterioration of the performance from environmental temperature fluctuation, but they are rarely discovered due to the counterintuitive temperature-size effect. Herein, we demonstrate that a family of borates with sodПоказать полностьюalite cage structure, Zn4B6O12X (X = O, S, Se), exhibits intrinsic isotropic near-ZTE behaviors from 5 to 300 K. The very low thermal expansion is mainly owing to the coupling rotation of [BO4] rigid groups constrained by the bonds between Zn and cage-edged O atoms, while the central atoms in the cage have a negligible contribution. Our study has significant implications on the understanding of the ZTE mechanism and exploration of new ZTE materials.
Журнал: ACS APPLIED MATERIALS & INTERFACES
Выпуск журнала: Vol. 12, Is. 34
Номера страниц: 38435-38440
ISSN журнала: 19448244
Место издания: WASHINGTON
Издатель: AMER CHEMICAL SOC