First-principles investigations of effects of solute elements on stability and electronic structure of laves phase/matrix interface in Ni-based superalloys

Jin, Huixin; Zhang, Jianxin; Zhang, Youjian; Zhang, Wenyang; Li, Pan

doi:10.1016/j.jpcs.2019.109166

Cited by 19 publications

(4 citation statements)

References 55 publications

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“…Jin et al calculated the fracture surface energy of the C14 Ni 3 Nb Laves phase using first-principles calculations and reported that the surface energy of the (0001) Type 3-4 interface was lower than that of the (0001) Type 1-2 interface. 42) This is consistent with the results of the present study, and this appears to be a general trend independent of the constituent elements of the C14 Laves phase. Next, we discuss the reason for the low fracture surface energy on the (0001) Type 3-4 interface in the C14 Laves phase from the viewpoint of charge density.…”

Section: Evaluation Of Fracture Toughness Values Usingsupporting

confidence: 93%

Evaluation of Cleavage Fracture Behavior of C14 Fe<sub>2</sub>W Laves Phase by First-principles Calculations and Crystal Orientation Analysis

et al. 2022

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In this study, the cleavage fracture of the C14 Fe 2 W Laves phase was investigated by first-principles calculations and crystal orientation analysis using scanning electron microscopy. Trace analysis of the orientations of cleavage planes revealed that cleavage fracture occurred in five types of crystal planes: (0001), {1100}, {1120}, {1101}, and {1122}. Among these fractures, the fracture at (0001) is the most preferable. From, the first-principle calculations of the surface energy for fracture, Young's modulus, and Poisson's ratio, the minimum fracture toughness value of 1.62 MPa•m 1/2 was obtained at (0001). The tendency of the calculated fracture toughness to become larger with high indexed planes is almost the same as the frequency of the types of cleavage planes in the trace analysis. It was concluded that the fracture toughness of the C14 Fe 2 W Laves phase is controlled by the surface energy for fracture and Young's modulus.

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Section: Evaluation Of Fracture Toughness Values Usingsupporting

confidence: 93%

Evaluation of Cleavage Fracture Behavior of C14 Fe<sub>2</sub>W Laves Phase by First-principles Calculations and Crystal Orientation Analysis

et al. 2022

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“…Doping with elements such as P and B was reported to promote the formation of Laves phase, i.e., both should be avoided [902][903][904]. From DFT-based ab initio calculations on the effect of different solute elements on the interface energies between Laves phases and matrix grains, it was concluded that Ru additions should notably increase the interfacial energy and, thereby, increase the difficulty of nucleation of Laves phase [905]. Another interesting approach to reduce the amount of Laves phase was presented by Chen et al, who were able to significantly suppress the formation of Laves phase by introducing carbon nanotubes in a laser melting process of IN718 [906].…”

Section: Superalloysmentioning

confidence: 99%

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

2020

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Laves phases with their comparably simple crystal structure are very common intermetallic phases and can be formed from element combinations all over the periodic table resulting in a huge number of known examples. Even though this type of phases is known for almost 100 years, and although a lot of information on stability, structure, and properties has accumulated especially during the last about 20 years, systematic evaluation and rationalization of this information in particular as a function of the involved elements is often lacking. It is one of the two main goals of this review to summarize the knowledge for some selected respective topics with a certain focus on non-stoichiometric, i.e., non-ideal Laves phases. The second, central goal of the review is to give a systematic overview about the role of Laves phases in all kinds of materials for functional and structural applications. There is a surprisingly broad range of successful utilization of Laves phases in functional applications comprising Laves phases as hydrogen storage material (Hydraloy), as magneto-mechanical sensors and actuators (Terfenol), or for wear- and corrosion-resistant coatings in corrosive atmospheres and at high temperatures (Tribaloy), to name but a few. Regarding structural applications, there is a renewed interest in using Laves phases for creep-strengthening of high-temperature steels and new respective alloy design concepts were developed and successfully tested. Apart from steels, Laves phases also occur in various other kinds of structural materials sometimes effectively improving properties, but often also acting in a detrimental way.

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“…where, slab In addition, the interfacial stability of the two-phase interface can be described by the interfacial energy (γ). Usually, the smaller the interface energy, the stronger the stability of the interface, which was calculated as follows [28,39]:…”

Section: Building Models and Equilibrium Lattice Constantmentioning

confidence: 99%

A novel IN718 superalloy of superior mechanical properties designed by the first principle and D-electron theory

Li,

Chen,

wang

et al. 2023

Preprint

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A novel IN718 superalloy has been designed based on the commercial IN718 alloy to improve its service performance in the aerospace field. Firstly, first principle calculations were performed to determine the total energy, formation enthalpy, and binding energy of the γ-Ni phase, Laves-Fe2Nb phase, and γ-Ni/Fe2Nb interface model doped with Co, Cr, Mo, V, and Zr atoms in IN718 superalloy. The calculation results reveal the influence of various atoms doping on the typical phases of the IN718 superalloy. Secondly, 8488 group’s suitable alloy composition data were selected from 831600 group’s datasets by D-electron theory and Python programs. Subsequently, the optimal alloy components were determined by thermodynamic calculations using the control variable. Finally, molecular dynamics tensile simulations and mechanical properties tests were conducted to validate the mechanical properties of the optimized superalloy. This entire calculation process serves as a reference for designing other alloy compositions.

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First-principles investigations of effects of solute elements on stability and electronic structure of laves phase/matrix interface in Ni-based superalloys

Cited by 19 publications

References 55 publications

Evaluation of Cleavage Fracture Behavior of C14 Fe<sub>2</sub>W Laves Phase by First-principles Calculations and Crystal Orientation Analysis

Evaluation of Cleavage Fracture Behavior of C14 Fe<sub>2</sub>W Laves Phase by First-principles Calculations and Crystal Orientation Analysis

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

A novel IN718 superalloy of superior mechanical properties designed by the first principle and D-electron theory

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