Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 95, December 2014, Pages 579-591

Stijn Huygh, Annemie Bogaerts, Adri C.T. van Duin, Erik C. Neyts,