Dynamical phase-field model of coupled electronic and structural processes

Tiannan Yang, Long Qing Chen

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


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 light. Here 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 stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The 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.

Original languageEnglish (US)
Article number130
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2022

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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