Spin and spin–orbit coupling effects in nickel-based superalloys: A first-principles study on Ni₃Al doped with Ta/W/Re

Abstract

Heavy elements (X = Ta/W/Re) play an important role in the performance of superalloys, which enhance the strength, anti-oxidation, creep resistance, and anti-corrosiveness of alloy materials in a high-temperature environment. In the present research, the heavy element doping effects in FCC-Ni (γ) and Ni3Al (γ') systems are investigated in terms of their thermodynamic and mechanical properties, as well as electronic structures. The lattice constant, bulk modulus, elastic constant, and dopant formation energy in non-spin, spin polarized, and spin-orbit coupling (SOC) calculations are compared. The results show that the SOC effects are important in accurate electronic structure calculations for alloys with heavy elements. We find that including spin for both γ and γ' phases is necessary and sufficient for most cases, but the dopant formation energy is sensitive to different spin effects, for instance, in the absence of SOC, even spin-polarized calculations give 1% to 9% variance in the dopant formation energy in our model. Electronic structures calculations indicate that spin polarization causes a split in the metal d states, and SOC introduces a variance in the spin-up and spin-down states of the d states of heavy metals and reduces the magnetic moment of the system.

Intercalation-dependent elastic properties of transition metal dichalcogenides

“…Spin-orbit effects have not been considered, and previous works have shown that calculations including spin-orbit effects may not yield significantly different elastic properties compared to simpler calculations. 66,67 Further discussion is presented in ESI † Section SI.A.…”

First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni3Al (001) in K418 Superalloy

“…The values of the strain and maximum stress of the systems studied in the present paper and other researches. Ni 3 Al (001) -17.5 [40] Ni (001) 33 26.8 [40] Ni 3 Al (001) ≈30 26.09 [41] Ni (100) -35.63 [41] Ni 3 Al (100) -38.05 [25] Ni (001) -36.1 [42] Ni (001) -35.2 [43] Ni(001) -36.1…”

Adsorption Mechanism and Electrochemical Characteristic of Methyl Blue onto Calcium Ferrite Nanosheets

“…Magnetic materials have widespread applications, such as electronics, automotive, environmental protection, and new energy sources [1][2][3][4][5][6][7][8]. Magnetic materials are divided into categories by nature: metallic and nonmetallic, the former mainly having metallic magnets such as Nd 2 Fe 14 B and nickel-based alloys [9][10][11][12], the latter mainly being ferrite nanomaterials [13,14]. Compared to metallic materials, ferrite, as a nonmetallic material, is cheap, technical maturity and stable performance, and is, therefore, used in a significant amount.…”