Understanding physical chemistry of BaxSr1- x TiO3using ReaxFF molecular dynamics simulations

Dooman Akbarian, Nadire Nayir, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review


Barium strontium titanate BaxSr1-xTiO3 (BSTO) has been widely used in nano devices due to its unique ferroelectric properties and can be epitaxially grown on a SrTiO3 (STO) support, with a reduced lattice and thermal mismatch. In this work, we developed a ReaxFF reactive force field verified against quantum mechanical data to investigate the temperature and composition dependency of BSTO in non-ferroelectric/ferroelectric phases. This potential was also explicitly designed to capture the surface energetics of STO with SrO and TiO2 terminations. Our molecular dynamics simulations indicate that when the percentage of Sr increases, the phase transition temperature and the polarizations of the BaxSr1-xTiO3 system decrease monotonically. In addition, as the oxygen vacancy concentration enhances, the initial polarization and the phase transition temperature of the system drop significantly. Furthermore, our simulation results show that charge screening induced by adsorption of water molecules on TiO2 terminated surfaces leads to an increased initial polarization.

Original languageEnglish (US)
Pages (from-to)25056-25062
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number44
StatePublished - Nov 28 2021

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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