Understanding magnetic behaviors of FeCoNiSi0.2M0.2 (M=Cr, Mn) high entropy alloys via first-principle calculation

Peng, Wei; Fan, Yanzhou; Zhang, Weiwei; Li, Xuan; Zhu, Shijie; Wang, Jianfeng; Wang, Chao; Zhang, Tao; Chen, Chen; Guan, Shaokang

doi:10.1016/j.jmmm.2020.167432

Cited by 15 publications

(5 citation statements)

References 23 publications

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“…In the material simulation, we can simulate the material from various scales, and qualitatively as well as quantitatively describe the characteristics of the material and promote our understanding of it from multiple perspectives. For materials with different scale-space, there are corresponding material calculation methods, including the firstprinciples density functional theory (DFT), molecular dynamics (MD), the calculation of phase diagram (CALPHAD), and high-throughput methods [13][14][15][16][17][18][19][20]. Hence, from the microscopic to the macroscopic scale, this chapter reviews the limitations and potentials of different simulation methods by summarizing in a targeted manner the characteristics and application areas of different simulation methods.…”

Section: Vecmentioning

confidence: 99%

“…This can be achieved by using a first-principle method in conjunction with the SQS technique. Zuo et al [19] used the SQS approach to create the structures of CoFeMnNi, CoFeMnNiCr, and CoFeMnNiAl, with the DFT calculations conducted at 0 K through the VASP. The DFT calculations on the electronic and magnetic structures reveal that the antiferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEAs, because Al changes the Fermi level and itinerant electron-spin coupling that leads to ferromagnetism as illustrated in Figure 3.…”

Section: Sqsmentioning

confidence: 99%

“…The DFT calculations on the electronic and magnetic structures reveal that the antiferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEAs, because Al changes the Fermi level and itinerant electron-spin coupling that leads to ferromagnetism as illustrated in Figure 3. Furthermore, Wei et al [19] investigated the mechanism of the magnetic behavior of FeCoNiSi 0.2 M 0.2 (M = Cr, Mn) HEAs using first-principles calculations combined with the SQS method. It was found that doping the Mn resulted in a reduction in the number of spin-down electrons, which ultimately led to the transition of the Mn from an antiferromagnetic to ferrimagnetic state.…”

Section: Sqsmentioning

confidence: 99%

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Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Zhang¹,

Yue²

2023

High Entropy Materials - Microstructures and Properties

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High-entropy alloys (HEAs) have attracted the attention of scholars due to their outstanding properties such as excellent fracture, and irradiation resistance for various applications. However, the complex composition space hinders the exploration of new HEAs. The traditional experimental trial-and-error method has a long periodicity and is difficult to understand the complexity of the structural characteristics of HEAs. With the rise of the “Materials Genome Initiative”, simulation methods play an important role in accelerating the development of new materials and speeding up the design process of new HEAs. In this chapter, some of the multi-scale simulation methods, such as density functional theory (DFT) calculations and molecular dynamics (MD) methods, used in designing HEAs and predicting their properties are reviewed. The advantages and limitations of these methods are discussed, and the role of computational simulation methods in guiding experiments is illustrated. This study aims to promote the rapid development of computational simulation methods in HEAs.

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Section: Vecmentioning

confidence: 99%

Section: Sqsmentioning

confidence: 99%

Section: Sqsmentioning

confidence: 99%

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Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Zhang¹,

Yue²

2023

High Entropy Materials - Microstructures and Properties

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“…The magnetic properties of rapid-solidified FeCoNiSi 0.2 M 0.2 (M = Cr, Mn) HEAs are studied using the first principles calculation combined with the special quasi-random structure method. The study shows that Mn doping into the FeCoNiSi 0.2 M 0.2 alloy induces a magnetic transition from antiferromagnetic to ferromagnetic . The heterogeneous-grained CrCoFeNi HEA with a high yield strength is designed by the optimal grain size using the machine learning approach …”

Section: Introductionmentioning

confidence: 99%

“…The study shows that Mn doping into the FeCoNiSi 0.2 M 0.2 alloy induces a magnetic transition from antiferromagnetic to ferromagnetic. 14 The heterogeneous-grained CrCoFeNi HEA with a high yield strength is designed by the optimal grain size using the machine learning approach. 15 These models and semiempirical approximations are based on the first principles theory, and their calculations are very complex with many integrals and differentiations as well as mathematical equations since their models are built in the reciprocal space.…”

Section: Introductionmentioning

confidence: 99%

Valence Electron Structures and Mechanical and Thermal Properties of Single-Phase Refractory High-Entropy Alloys

Guo

Yin

2021

J. Phys. Chem. C

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Valence electron structures (VESs) and mechanical and thermal properties of single-phase refractory high-entropy alloys (RHEAs) have been investigated with the empirical electron theory (EET) of solids and molecules. The calculated bond lengths agree well with the experimental ones. The physical properties of RHEAs, which include the hardness, yield strength, melting point, and cohesive energy, are strongly related to their VESs. It shows that the hardness and yield strength of RHEAs are enhanced with increasing linear density of covalence electron pair ρ L along the direction of the strongest bond and the covalence electron number per atom n c /atom. The melting points of RHEAs increase with increasing covalence electron pair n A and the average of the covalence electron number n c /atom. The cohesive energies for RHEAs significantly depend upon the average of the covalence electron number per atom. It is suggested that the mechanical and thermal properties of RHEAs are modulated by their covalence electrons.

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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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Understanding magnetic behaviors of FeCoNiSi0.2M0.2 (M=Cr, Mn) high entropy alloys via first-principle calculation

Cited by 15 publications

References 23 publications

Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Valence Electron Structures and Mechanical and Thermal Properties of Single-Phase Refractory High-Entropy Alloys

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

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