Calculation of formation enthalpies and phase stability for Ru-Al alloys using an analytic embedded atom model

摘要

A simple analytic embedded atom model for hcpand fcc metals is presented. Using such a model, the embeddingfunctions, the potential functions and the modifying functions forhcp Ru and fcc Al are derived. The thermodynamic data, such asthe dilute-limit heats of solution, formation enthalpies ofdisordered solid solutions and intermetallic compounds, for Ru-Alalloys are calculated. The results show that the calculations arecomparable to the experimental data available and with the resultscalculated using the first principles and Miedema's theory. Thecalculations of the heats of formation of Al13Ru3, Al3Ru in theDO22 and DO3 structure type, Al2Ru in the Cub structure type andAlRu in the B2 structure type indicate that the trends in structuralstability can be interpreted directly in terms of the formation energy.