Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

Periodic and molecular cluster models are presented for anorthite (CaAl2Si2O8), a cement forming glass with desirable thermal and mechanical properties also tested in dental applications. Both the crystalline and amorphous structures were characterised by ab initio molecular dynamics and found to be in good agreement with experiment. Additional investigations of the elongation and fracture of the glass were also made. The recovery of material …