Computational insights into the structure of barium titanosilicate glasses

Understanding the role of TiO 2 in BaO‐TiO 2 ‐SiO 2 (BTS) glasses is one of the keys to develop new glasses and glass‐ceramics for different technological applications. For the first time, molecular dynamics simulations were conducted to get new insights into the atomic structure of the BTS glasses and their elastic moduli. Various compositions are studied where SiO 2 have been replaced by TiO 2 . The calculated mechanical properties of our...