Abstract
The elastic properties of L12-type Al3Sc at high temperature have been studied using the first-principles calculations combined with the quasi-harmonic approximation. The obtained elastic constants and polycrystalline elastic moduli exhibit a very gentle descent trend with increasing temperature. Elastic anisotropy of Al3Sc is slightly enhanced with increasing temperature, while the brittle nature is insensitive to temperature. The relevant important thermodynamic properties including thermal expansion coefficient and heat capacity are further derived and discussed. The moderate variation of elastic properties and the thermal properties may be attributed to the slightly weakened Al–Sc covalent bonding with temperature increasing. Our results would be valuable for further experimental study of high temperature mechanical properties of the relevant Al-based alloys.
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