Theoretical prediction of high entropy intermetallic compound phase via first principles calculations, artificial neuron network and empirical models: A case of equimolar AlTiCuCo

Understanding the role of high entropy intermetallic compounds is essential for the fundamental description of high entropy alloys. Here, we present a theoretical study to predict the structure of equimolar AlTiCuCo using ab-initio calculations, agricultural neuron network and empirical models. Based on Miedema's theory, the potential reasonable configurations of the compound with L1₂ and B2 structure are predicted by ab-initio calculations. The mixing energy result indicates that the L1₂-type intermetallic compound is more likely to form. The calculated elastic moduli and phonon dispersion show that the predicated structures are mechanical and dynamical stable. The correlation coefficient between the elastic moduli and the input features for phase structure prediction is obtained. It reveals that average bulk modulus related features of the components have a strong effect on the elastic properties of the Al–Ti–Cu–Co intermetallic compound system. Finally, thermo-physical properties, electronic density of states and Bader's net charge are computed and compared.