E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Cag N
In order to predict phase transitions in ceramics and minerals from molecular dy-namics (MD) simulations, we have developed a new strategy for force elds in which the charges are allowed to readjust...
N. T. Huff, E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Çagin, ...
Molecular dynamics (MD) simulations can be used to gain insights into the atomic level structure of glasses not easily accessible to experiment. However, to reliably obtain accurate results it is...