Theoretical Prediction of High Entropy Intermetallic Compound Phase : A Case of Equimolar Alticuco

Understanding the role of high entropy intermetallic compounds (HEICs) is essential for the fundamental description of high entropy alloys (HEAs). Here, we present a theoretical study to predict the structure of equimolar AlTiCuCo using multiple means including first principles (FP) calculations, agricultural neuron network (ANN) and empirical models. Based on Miedema’s theory, the potential reasonable configurations of AlTiCuCo HEIC with L12 and B2 structure are predicted by FP calculations. The result of mixing energy indicates that the L12-type HEIC is more likely to form. The calculated elastic moduli and phonon dispersion without imaginary frequency shows that the predicated HEICs are mechanical and dynamical stable. Then the correlation coefficient between elastic moduli and features are 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 IM system. At last, some thermo-physical properties, electronic density of states and Bader's net charge of the equimolar AlTiCuCo HEIC with B2 and L12 structure are computed and compared in this article