Copper, aluminum and their alloys have been widely used commercially in power industry. A full understanding of thermodynamic and mechanical properties is the basis for the development of these materials. In this work, a series of AlCu intermetallics are studied by first-principles calculations. Their lattice constants, energies and mechanical moduli vary with the composition change. It is found that Al2Cu and AlCu3 are ductile, but Al3Cu2 and AlCu are brittle. Al3Cu2, AlCu and AlCu3 all show high mechanical moduli and hardness than Al and Cu. Among these intermetallics, AlCu has the highest hardness and should be the most effective strengthening phase. These results are expected to provide the guideline for the future property optimization on copper clad aluminum composites.
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