Highly selective phonon diffusive scattering in superionic layered AgCrSe_(2)

作     者：Chen Wang Yue Chen 

作者机构：Department of Mechanical EngineeringThe University of Hong KongPokfulam RoadHong Kong SARChina HKU Zhejiang Institute of Research and Innovation1623 Dayuan Road311305 Lin AnChina 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2020年第6卷第1期

页      面：1433-1438页

核心收录：

学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：This work is supported by the Research Grants Council of Hong Kong(17200017 and 17300018) the National Natural Science Foundation of China(51706192 and 11874313) the Zhejiang Provincial Natural Science Foundation(LR19A040001) the Environment and Conservation Fund(69/2018) 

主　　题：properties transition ionic 

摘      要：Superionic materials that exhibit coexistence of rigid crystalline lattices and liquid-like fluctuating substructures have emerged as promising thermoelectric *** inadequate understanding of the phonon behavior in the superionic state,however,still prevents further revealing of the underlying correlation between the thermally induced liquid-like atomic dynamics and anomalous thermal transport ***,by adopting a hybrid scheme to directly characterize anharmonic phonon quasiparticles from ab-initio molecular dynamics,we manifest that low-energy transverse phonons dominated by Ag atoms totally collapse,whereas longitudinal optical phonons remain largely intact during the superionic transition.