|About this Abstract
||1st World Congress on High Entropy Alloys (HEA 2019)
||High Entropy Alloys 2019
||Determination of High-throughput Computational Modeling Approaches on Design of Al-Cr-Co-Fe-Ni Quinary High-entropy Alloys (HEAs)
||Songge Yang, Mohammad Asadikiya, Vadym Drozd, Yu Zhong
|On-Site Speaker (Planned)
The high-throughput computational modeling approaches is becoming a powerful tool for accelerating the design of novel HEAs. In this paper, the combination of High-throughput calculation of phase diagram (HT-CALPHAD) and High-throughput Density functional theory (HT-DFT) is introduced for the design of Al-Cr-Co-Ni-Fe alloys. In the first part, the generation of alloying compositions of this system is based the valence electron concentration (VEC) which is an important physical factor for phase formation. More than 3000 compositions are generated for HT-CALPHAD calculations. This work also developed a screening process which can quickly screen out good compositions based on the phase stability, density, solidus temperatures, temperature ranges and cost etc. In the second part, the screened out candidates would be selected to generate the Special Quasi-random Structures (SQS) for HT-DFT calculation. The total energy and elastic properties of the SQS structures are predicted. The final candidates would be fabricated for further testing verification.