Dynamics of the Chemically Driven Densification of Barium Titanate Using Molten Hydroxides

Molten hydroxides, often used for crystal growth and nanoparticle synthesis, have recently been applied for the single step densification of several inorganic materials under moderate uniaxial pressures and 1000 °C below their usual sintering temperatures. The latter approach, termed cold sintering process (CSP), is a mechanochemically driven process that enables the densification of inorganic materials through a dissolution-precipitation creep mechanism. In this study, we report the main densification mechanisms of BaTiO3 in a NaOH-KOH eutectic mixture. A chemical insight at the atomistic level, investigated by ReaxFF molecular dynamics simulations, offers plausible ionic complex formation scenarios and reactions at the BaTiO3/molten hydroxide interface, enabling the dissolution-precipitation reactions and the subsequent cold sintering of BaTiO3.