Objectives

The main objective is to offer a model for granular aluminium growth (grAl) depending on temperature

The estimated results are:

The enthalpy of aluminum oxide formation on various types of Aluminum surfaces (e.g. 111 or 100) calculated by Density Functional Theory (DFT).

The enthalpy of aluminum oxide formation in the presence of defects on various types of Aluminum surfaces (e.g. 111 or 100) calculated by Density Functional Theory (DFT).

The entropic (vibrational) contributions for each of the above cases and their dependence on temperature.