The influence of aluminum content on thermal properties of copper-aluminum alloys: a first-principles calculation

Abstract Copper-aluminum alloy, also called aluminum bronze, is a type of host material for abradable sealing coatings. The amount of aluminum content obviously affects the properties of the coating. This research uses the density functional theory to calculate the properties of an aluminum bronze with different aluminum content. The copper-aluminum alloy model uses the model of special quasirandom structures (SQS). The elastic constant, melting point, constant pressure specific heat capacity, and thermal expansion coefficient of the copper-aluminum alloys were calculated using the quasi-harmonic approximation (QHA) method. The copper-aluminum alloys with three different nominal components were prepared using vacuum induction melting. The melting point, thermal expansion coefficient, and specific heat capacity of the copper-aluminum alloys were characterized through experiments. The results showed that the melting point of the copper-aluminum alloys decreased with an increase in aluminum content. Additionally, the coefficient of thermal expansion of the copper-aluminum alloy increased with the increase in aluminum content. Furthermore, the specific heat capacity of the copper-aluminum alloy initially increased and then reached a turning point when the β’ phase was generated. The experimental values conform well to the calculated values.