Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculations.

ABSTRACT: Unraveling detailed mechanism of crystal nucleation from amorphous materials is challenging for both experimental and theoretical approaches. In this study, we have examined two methods to understand the initial stage of crystal precipitation from lithium disilicate glasses using molecular dynamics simulations. One of the methods is a modified exploring method to find structurally similar crystalline clusters in the glass models, enabling us to find three different embryos, such as Li₂Si₂O₅ (LS₂), Li₂SiO₃ (LS) and Li₃PO₄ (LP), in the 33Li₂O·66SiO₂·1P₂O₅ glass (LS₂P1), in which P₂O₅ is added as a nucleating agent. Interestingly,

SUBMITTER: Lodesani F 

PROVIDER: S-EPMC7576157 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature