Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn

Abstract

• A comprehensive library of MEAM interatomic potentials has been created to study Complex Concentrated Alloys (CCAs). • Models encompass Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn elements and all binary and ternary combinations of these elements. • High-throughput parameterization of MEAM models was performed using a genetic algorithm based on DFT calculations. • Automated frameworks were developed for both DFT calculations and MEAM parameterization of binary and ternary systems. • This library can be utilized to guide experimental tests, effectively narrowing down the CCAs search span. Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.

Topics & Concepts