Calculation of formation enthalpies for Alfcc-Xbcc (X=Cr, Fe, Mo, Ta, V and W) binary alloys with MAEAM

Abstract

The structural properties and formation enthalpies of the Al–Cr, Al–Fe, Al–Mo, Al–Ta, Al–V and Al–W binary systems are investigated by the modified analytic embedded atom method (MAEAM). The procedure to calculate the enthalpies of formation for fcc-bcc crystal structure alloys is given. It can be obtained from the calculations that all formation enthalpies of these binary alloys are negative, and the results of the MAEAM model are in agreement with the literature. The negative formation enthalpies of Al-based binary alloys indicate that the chemical interaction of two components can strengthen the stability of compounds. In addition, the formation enthalpies of stable alloy compounds calculated by the MAEAM are consistent with research. The reliability of the MAEAM model for predicting enthalpy of formation is proved by comparison with experimental data. The effects of the interactions between the constituent atoms were discussed based on the enthalpies of formation and alloy crystal structures.