Temperature dependence of the interface energy in Al-Cu alloys from first-principles and phonon calculations
Source abstract
Abstract
The interface free energies at A/B (A=Al and θ′′, B=θ′′ and θ′) interfaces were determined as a function of temperature by means of first-principles and phonon calculations within the framework of harmonic and quasi-harmonic approximations. The interface free energies of five interfaces - Al(001)||θ′′(001), Al(001)||θ′(001), θ′′(001)||θ′(001), Al(010)||θ′′(010) and Al(010)||θ′(010) - decreased with increasing temperature as a result of the vibrational entropic contribution. Furthermore, it was found that effect of thermal expansion on the interface free energy is negligible for the Al(001)||θ′′(001), Al(001)||θ′(001) and Al(010)||θ′(010) interface, while it will lead to an increase or decrease in interface free energy of Al(010)||θ′′(010) or θ′′(001)||θ′(001), respectively. The differences in the temperature dependence of interfacial free energies among the five interfaces can be attributed to variations in stretching stiffness resulting from changes in bond lengths and the proportion of Al-Al and Al-Cu bonds in each interface. This study provides atomistic insights into temperature-dependent interfacial free energy and motivates future work extending this approach to more complex systems.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Aluminum Alloy Microstructure Properties · Microstructure and mechanical properties · Aluminum Alloys Composites Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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