Mesoscale Materials Modeling Laboratory

The Mesoscale Materials Modeling Laboratory focuses on modeling the materials microstructures and evolutions and understanding their relations to materials properties based on mesoscale computational methods (such as phase-field modeling). We aim to understand experimental observation and provide guidance to materials design and optimization. Current topics include:

  • Thermal, electrical, chemical, mechanical coupling behaviors and in nanoscale functional oxides
  • Charge transport phenomena in energy materials
  • Ferroelectric switching under electrical and mechanical excitations


  • Ye Cao, Ph.D. Assistant Professor

Graduate Student

  • Ryan Hart (M.S.)

Selected Publications

  • Y. Cao, L.Q. Chen and S.V. Kalinin, “ Phase-field modeling of flexoelectricity coupled with twin walls in ferroelectric thin film”, Applied Physics Letters 110, 202903 (2017)
  • Y. Cao, S. Yang, S. Jesse, I. Kravchenko, P. Yu, L.Q. Chen, S.V. Kalinin, N. Balke* and Q. Li*, “Exploring Polarization Rotation Instabilities in Super-Tetragonal BiFeO3 Epitaxial Thin Films and Their Technological Implications”, Advanced Electronic Materials 2, 12, 1600307 (2016)
  • Y. Cao and S.V. Kalinin “Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin film”, Physical Review B, 94, 235444 (2016)
  • Y. Cao, J. Shen, C.A. Randall and L.Q. Chen, “Effect of multi-domain structure on ionic transport, electric potential and current evolution in BaTiO3 ferroelectric capacitor”, Acta Materialia, 112, 224-230, (2016)
  • Q. Li*, Y. Cao*, P. Yu, R.K. Vasudevan, N. Laanait, A. Tselev, F. Xue, L.Q. Chen, P. Maksymovych, S.V. Kalinin and N. Balke, “Giant elastic tunability in strained BiFeO3 near an electrically-induced phase transition”, Nature Communication, 6, 6985, (2015)
  • Y. Cao, Q. Li, L.Q. Chen and S.V. Kalinin, “Coupling of electrical and mechanical switching in nanoscale ferroelectrics”, Applied Physics Letters 107, 202905 (2015)
  • Y. Cao, A.V. Ievlev, A.N. Morozovska, L.Q. Chen, S.V. Kalinin and P. Maksymovych, “Intrinsic space charge layers and field enhancement in ferroelectric nanojunctions”, Applied Physics Letters, 107, 022903
  • Y. Cao, J. Shen, C.A. Randall and L.Q. Chen, "Effect of ferroelectric polarization on ionic transport and resistance degradation behavior in single crystal BaTiO3 by phase-field approach" Journal of American Ceramic Society 97, 11, (2014)
  • Y. Cao, J. Shen, C. A. Randall and L.Q. Chen, "Phase-field modeling of switchable diodelike current-voltage characteristics in ferroelectric BaTiO3", Applied Physics Letters, 104, 182905 (2014)
  • Y. Cao, S. Bhattacharya, J. Shen, C. A. Randall and L.Q. Chen, "Role of polaron hopping in leakage current behavior of a SrTiO3 single crystal", Journal of Applied Physics 114, 224102, (2013)
  • Y. Cao, G. Sheng, J.X. Zhang, S. Choudhury, Y.L. Li, C.A. Randall and L.Q. Chen, “Piezoelectric response of single-crystal PbZr1-xTixO3 near morphotropic phase boundary predicted by phase-field simulation”, Applied Physics Letters, 97, 252904, (2010)