Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface (2004)
Zhang, Qing, Çağin, Tahir, Van Duin, Adri, Qi, Yue
Using a reactive force field (ReaxFF), we investigated the structural, energetic, and adhesion properties, of both solid and liquid Al/alpha-Al2O3 interfaces. The ReaxFF was developed solely with ab...
Molecular dynamics simulation of zirconia melting: a comparison of two models
Davis, Sergio, Belonoshko, Anatoly, Rosengren, Anders, Van Duin, Adri, Johansson, Börje
The melting point for the tetragonal and cubic phases of zirconia (ZrO2) was computed usingZ–method microcanonical molecular dynamics simulations for two different interaction models: theempirical...