title: Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy.
abstract: Computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study AlxCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al0.1CrCoFeNi.
authors: Mechanical Engineering, Iowa State University, Ames, IA 50011, USA.
authors: Aayush
authors: A
authors: Sharma
authors: Ames Laboratory, U.S. Department of Energy, Ames, IA 50011, USA.
authors: Prashant
authors: P
authors: Singh
authors: Ames Laboratory, U.S. Department of Energy, Ames, IA 50011, USA.|Materials Science &Engineering, Iowa State University, Ames, IA 50011, USA.
authors: Duane D
authors: DD
authors: Johnson
authors: Materials Science &Engineering, The University of Tennessee, Knoxville, TN 37996, USA.
authors: Peter K
authors: PK
authors: Liaw
authors: Mechanical Engineering, Iowa State University, Ames, IA 50011, USA.|Microelectronics Research Center, Iowa State University, Ames, IA 50011, USA.
authors: Ganesh
authors: G
authors: Balasubramanian