Generation and properties of bulk a-ZrO2 by molecular dynamics simulations with a reactive force field

SA Sheikholeslam and GM Xia and C Grecu and A Ivanov, THIN SOLID FILMS, 594, 172-177 (2015).

DOI: 10.1016/j.tsf.2015.10.026

A classic molecular dynamic melting and cooling approach was used to generate bulk amorphous ZrO2 using a reactive force field. The density and the structure characteristics of the generated bulk ZrO2 were analyzed and compared with literature simulations and experimental data. The density dependence on the cooling rate in the simulations was established. The generated bulk ZrO2 can further be used for theoretical studies of amorphous ZrO2 properties. (C) 2015 Elsevier B.V. All rights reserved.

Return to Publications page