UROP Research Mentor Project Submission Portal: Submission #838

Overall Research Project Description Alloys play a crucial role in the industry, serving as the foundation for various applications. Examples include high-strength, lightweight aluminum alloys used in aircraft and automobile structures, nickel and cobalt-based superalloys that retain their strength at high temperatures in jet engines, and high-entropy alloys with potential applications in catalysis. Today’s workhorse for materials simulations is the Kohn-Sham density functional theory (KS-DFT). Unfortunately, large-scale KS-DFT simulations of alloys are computationally very expensive. On the other hand, large systems are often required to obtain meaningful simulations of alloys due to their complex nature. An alternative method for large-scale simulations of metals and alloys is the orbital-free DFT, which is a simplified version of KS-DFT by avoiding calculating KS orbitals. The objective of this project is to predict the lowest-energy structures of metals and alloys using orbital-free DFT as the energy calculator. The CALYPSO program, which is based on the particle swarm optimization method for structure searching, will be employed to predict these lowest-energy structures. The open-source, orbital-free DFT program, PROFESS, will be used for orbital-free DFT calculations. The student will learn how to install these programs on FSU’s high-performance computing system and conduct simulations. Additionally, the student will learn to write code to interface the CALYPSO program with the PROFESS program.