Understanding The Physical Chemistry Properties Of BaxSr1-XTiO3 Using ReaxFF Based Molecular Dynamics Simulations

What Has Been Achieved:

We developed and validated a ReaxFF description for Ba/SrTiO3 perovskites.

Importance of the Achievement:

These ReaxFF parameters can be straightforwardly combined with existing ReaxFF descriptions for Mo/W/Se/S/C/O/H, enabling simulations of MoWSeS-material growth on STO support.

Unique Feature(s) of the MIP that Enabled this Achievement:

This work responds to a continuing external user interest in ReaxFF parameters for 2D materials and their growth substrates

Publication:

Akbarian, D., Nayir, N. and van Duin, A.C.T. (2021) Understanding the physical chemistry properties of BaxSr1-xTiO3 using ReaxFF based Molecular Dynamics Simulations. Physical Chemistry Chemical Physics 23, 25056-25062.

Support for this ReaxFF development at Penn State was provided by the National Science Foundation through the Penn State 2D Crystal Consortium-Materials Innovation Platform (2DCC-MIP) under NSF Cooperative Agreement DMR-1539916 and through AFOSR/MURI grant FA 9550-19-1-0008