Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Kang, ShinYoung; Tamm, Artur

doi:10.1016/j.commatsci.2023.112456

Computational Materials Science

2023

DOI: 10.1016/j.commatsci.2023.112456

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Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

ShinYoung Kang,

Artur Tamm

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Cited by 4 publications

References 70 publications

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Accelerating the Exploration of High‐Entropy Alloys: Synergistic Effects of Integrating Computational Simulation and Experiments

Jiang,

Li,

Wang

et al. 2024

Small Structures

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High‐entropy alloys (HEAs) are novel materials composed of multiple elements with nearly equal concentrations and they exhibit exceptional properties such as high strength, ductility, thermal stability, and corrosion resistance. However, the intricate and diverse structures of HEAs pose significant challenges to understanding and predicting their behavior at different length scales. This review summarizes recent advances in computational simulations and experiments of structure‐property relationships in HEAs at the nano/micro scales. Various methods such as first‐principles calculations, molecular dynamics simulations, phase diagram calculations, and finite element simulations are discussed for revealing atomic/chemical and crystal structures, defect formation and migration, diffusion and phase transition, phase formation and stability, stress‐strain distribution, deformation behavior, and thermodynamic properties of HEAs. Emphasis is placed on the synergistic effects of computational simulations and experiments in terms of validation and complementarity to provide insights into the underlying mechanisms and evolutionary rules of HEAs. Additionally, current challenges and future directions for computational and experimental studies of HEAs are identified, including accuracy, efficiency, and scalability of methods, integration of multiscale and multiphysics models, and exploration of practical applications of HEAs.

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Accelerating the Exploration of High‐Entropy Alloys: Synergistic Effects of Integrating Computational Simulation and Experiments

Jiang,

Li,

Wang

et al. 2024

Small Structures

View full text Add to dashboard Cite

show abstract

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

Sharifi,

Wick

2025

Computational Materials Science

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Effect of short-range order on lattice distortion, stacking fault energy, and mechanical performance of Co-Fe-Ni-Ti high-entropy alloy at finite temperature

Zhou,

Song,

Guo

et al. 2024

Phys. Rev. Materials

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Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Cited by 4 publications

References 70 publications

Accelerating the Exploration of High‐Entropy Alloys: Synergistic Effects of Integrating Computational Simulation and Experiments

Accelerating the Exploration of High‐Entropy Alloys: Synergistic Effects of Integrating Computational Simulation and Experiments

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

Effect of short-range order on lattice distortion, stacking fault energy, and mechanical performance of Co-Fe-Ni-Ti high-entropy alloy at finite temperature

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