Dynamical phase-field model of coupled electronic and structural processes

作     者：Tiannan Yang Long-Qing Chen 

作者机构：Department of Materials Science and EngineeringThe Pennsylvania State UniversityUniversity ParkPA16802USA 

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

年 卷 期：2022年第8卷第1期

页      面：1223-1229页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：The work is supported as part of the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,under Award No.DE-SC0020145 The computer simulations in this work are performed using the Extreme Science and Engineering Discovery Environment(XSEDE),which is supported by National Science Foundation grant number ACI-1548562 specifically,it uses the Bridges-2 system supported by NSF award number ACI-1928147,at the Pittsburgh Supercomputing Center(PSC) 

主　　题：electronic structural phase 

摘      要：Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal,electric,and mechanical stimuli or *** we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external *** an illustrative example of application,we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light *** discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond *** phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand,predict,and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains,domain walls,and charges.