Barium titanate (BaTiO3) ferroelectric ceramics are widely employed in transducers, precise positioning actuators, electrocaloric coolers, micro sensors and capacitors because of their unique properties such as spontaneous polarization, piezoelectric and pyroelectric effects, as well as large dielectric constants. Dense BaTiO3 ceramics are typically sintered at ∼1200–1400 °C. Cold sintering process (CSP) is a low temperature sintering method relative to conventional sintering techniques that employs aqueous based solutions as transient solvents to facilitate the ceramics densification through a nonequilibrium dissolution precipitation process. During this process, materials undergo either incongruent dissolution or congruent dissolution in the liquid phase. Congruent dissolution favors fast densification through cold sintering, however, it is not always available in solids with complex physical chemistry. For instance, reaction of BaTiO3 particles with water promotes leaching of Ba2+ ions with subsequent formation of BaCO3 and a Ba-depleted Ti-rich unreactive amorphous surface which prevents BaTiO3 densification. In order to successfully extend the CSP to ferroelectric materials, our experimental collaborators introduced a new CSP method using melted metal hydroxides to produce dense BaTiO3 ceramics at low temperatures. The ReaxFF reactive force field method can model chemical reactions based on the bond order concept without the full expense of Quantum Mechanics methods, and it has been successfully applied to a wide range of systems such as covalent, metallic, ferroelectric, and metal oxide/hydride/carbide materials. In this study, we performed molecular dynamics simulations using our recently developed ReaxFF reactive force field to explain the atomistic origin of this new sintering mechanism.

Investigation of BaTiO3 cold sintering using the ReaxFF reactive force field

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.