Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 27, 2024

The structural, elastic, electronic, and thermal properties of Ti-Al-Me (Me=Cu, Fe Ni) alloys (TAMs) with the face-centered cubic phase were investigated using plane-wave pseudo potential method which is implemented in CASTEP code framework density functional theory. stability structure was confirmed from energetic, mechanical phonon dynamic perspectives. Based on calculated elastic constants combined empirical semi-empirical formulas, physical including ductility/brittleness, hardness anisotropy each calculated. Moreover, thermodynamic information such as entropy, enthalpy, free energy, heat capacity transfer coefficient results showed that TiAlFe2 had highest conductivity coefficient, capacities all phases gradually approached Dulong-Petit limit at high temperatures, while they conformed to Debye T3 temperature law low temperatures. Furthermore, electronic calculation indicate compounds are metallic d orbital atom plays an important role hybridization process. These great practical importance for understanding basic chemical TAMs, clarifying their application making sensible material selection.

Language: Английский