Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

Ching, W. Y.; San, Saro; Zhou, Caizhi; Sakidja, Ridwan

doi:10.3390/ma16020887

Cited by 3 publications

(2 citation statements)

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“…The combination of OLCAO method with VASP has been very successful in electronic property calculations, especially for large and complex systems. This success is due to the flexibility and economic use of the basis set [35][36][37]. We have used a minimal basis (MB) for the self-consistent potential, and the total density of states (TDOS), effective charges Q * α , and bond order (BO) calculations.…”

Section: Methodsmentioning

confidence: 99%

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

et al. 2023

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Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional theory. The DFT calculation and analysis clarify the important issues, such as bond strength, solvation effect, elasticity, and seismic wave velocities. These results are compared to our previous study on crystalline MMT (dry). The solvated MMT has reduced shear modulus (G), bulk modulus (K), and Young’s modulus (E). We observe that the conduction band (CB) in the density of states (DOS) of solvated MMT model has a single, conspicuous peak at −8.5 eV. Moreover, the atom-resolved partial density of states (PDOS) summarizes the roles played by each atom in the DOS. These findings illuminate numerous potential sophisticated applications of MMT clay.

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Section: Methodsmentioning

confidence: 99%

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

et al. 2023

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“…[ 17 ]. In addition, although attempts were carried out to determine interactions between elements in pure Haynes 282 [ 19 ], the results are limited to a temperature of 0 K. Ab initio based Monte Carlo simulations are proven to accurately describe temperature-dependent interactions between elements in multicomponent systems [ 20 , 21 ]. This knowledge is necessary to further enhance the properties of Ni-based superalloys by optimising their chemical composition.…”

Section: Introductionmentioning

confidence: 99%

Effect of the Addition of Re on the Microstructure and Phase Composition of Haynes 282: Ab Initio Modelling and Experimental Investigation of Additively Manufactured Specimens

et al. 2023

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Interactions in a multicomponent Ni-Cr-Mo-Al-Re model alloy were determined by ab initio calculations in order to investigate the Re doping effect on Haynes 282 alloys. Simulation results provided an understanding of short-range interactions in the alloy and successfully predicted the formation of a Cr and Re-rich phase. The Haynes 282 + 3 wt% Re alloy was manufactured using the additive manufacturing direct metal laser sintering (DMLS) technique, in which the presence of the (Cr17Re6)C6 carbide was confirmed by an XRD study. The results provide useful information about the interactions between Ni, Cr, Mo, Al, and Re as a function of temperature. The designed five-element model can lead to a better understanding of phenomena that occur during the manufacture or heat treatment of modern, complex, multicomponent Ni-based superalloys.

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Effect of the Addition of Re on the Microstructure and Phase Composition of Haynes 282: Ab Initio Modelling and Experi-Mental Investigation of Additively Manufactured Specimens

Wadowski¹,

Wróbel²,

Koralnik³

et al. 2023

Preprint

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Interactions in multicomponent Ni-Cr-Mo-Al-Re model alloy were determined by ab initio calculations in order to investigate the Re doping effect on Haynes 282 alloy. Simulation results provided an understanding of short-range interactions in the alloy and successfully pre-dicted the formation of a Cr and Re-rich phase. The Haynes 282 + 3 % wt. Re alloy was manu-factured using the additive manufacturing Direct Metal Laser Sintering (DMLS) technique, in which the presence of the (Cr17Re6)C6 carbide was confirmed by an XRD study. The results ob-tained provide useful information about the interactions between Ni, Cr, Mo, Al, and Re as a function of temperature. The 5-element model designed can lead to a better understanding of phenomena that occur during the manufacturing or heat treatment of modern, complex, multi-component Ni-based superalloys.

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Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

Cited by 3 publications

References 30 publications

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Effect of the Addition of Re on the Microstructure and Phase Composition of Haynes 282: Ab Initio Modelling and Experimental Investigation of Additively Manufactured Specimens

Effect of the Addition of Re on the Microstructure and Phase Composition of Haynes 282: Ab Initio Modelling and Experi-Mental Investigation of Additively Manufactured Specimens

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