B2 NiAl Coatings Alloyed with Rare Earth Element Y: A First-Principles Study
Source abstract
Abstract
NiAl coatings are critical for protecting components in high-temperature environments. In order to improve the mechanical properties of NiAl coatings, in this study, the elastic and electronic properties of NiAl coatings alloyed with different contents of rare earth element (REE) Y were investigated by using the density functional theory (DFT). It was found that NiAl alloys with 3.125 at.% of Y exhibited higher hardness, while those with 6.25 at.% of Y showed better ductility. This phenomenon is explained by population analysis, which reveals that the covalency of Ni-Ni and Al-Al bonds is stronger in Ni15YAl16 than in Ni7YA8, whereas Ni-Al bonds exhibit stronger covalency in Ni7YAl8. Additionally, the ionicity of Y-Al bonds is higher in Ni7YAl8 than in Ni15YAl16. These results deepen our understanding of how rare earth elements modify the mechanical properties of NiAl alloys, thereby providing a theoretical basis for further exploration of their strengthening mechanisms.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Hydrogen Storage and Materials · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China
State Owned Assets and Laboratory Management Division, Huaibei Normal University, Huaibei 235000, China
Funding
Anhui Province Quality Engineering Project · MOE Industry-University Cooperation Joint Talent Cultivation Project · Quality Engineering Project of Huaibei Normal University
References (29)
Show source-provided references
1. Ordered. Intermetallic Alloys: An Assessment10.1016/S0966-9795(97)00045-9 ↗
2. Enhanced tribological performance of NiAl-based composite coatings: Design of the composition in coatings by addition of Mo and Nanodiamond10.1016/j.triboint.2024.110405 ↗
3. Application of vacuum plasma techniques for preparation of Ni-Cr-Dy powders proposed as masteralloys for combustion synthesis of Ni-Al intermetallics10.1016/j.vacuum.2025.114054 ↗
4. Tribological properties of laser cladding NiAl intermetallic compound coatings at elevated temperatures10.1016/j.triboint.2016.09.014 ↗
5. First principles study of site substitution of ternary elements in NiAl10.1016/S1359-6454(01)00052-0 ↗
6. Modeling of ternary element site substitution in NiAl10.1016/S0966-9795(99)00066-7 ↗
7. Synthesis and microstructure characterization of nanocrystalline NiAl compound with copper addition by mechanical alloying10.1557/s43580-023-00716-w ↗
8. Effect of alloyed Lu, Hf and Cr on the oxidation and spallation behavior of NiAl10.1016/j.corsci.2017.07.016 ↗
9. Effects of Minor Alloying Elements on Alumina Transformation During the Transient Oxidation of β-NiAl10.1007/s11085-021-10024-z ↗
10. Site preference of transition-metal elements in B2 NiAl: A comprehensive study10.1016/j.actamat.2007.04.049 ↗
11. APFIM investigations on site occupancies of the ternary alloying elements Cr, Fe and Re in NiAl10.1016/j.ultramic.2004.05.006 ↗
12. Effects of rare earth elements on the microstructure and mechanical properties of NiAl-based eutectic alloy10.1016/j.intermet.2006.10.020 ↗
13. Pinning effect of reactive elements on structural stability and adhesive strength of environmental sulfur segregation on Al2O3/NiAl interface10.1016/j.scriptamat.2020.07.038 ↗
14. Effects of Point Defects on Properties of B2 NiAl: A First-principles Study10.1016/S1875-5372(18)30210-8 ↗
15. First-principles study on the NiAl/Al2O3 interfacial segregation of Hf during the oxidation of Hf-modified NiAl10.1016/j.apsusc.2021.151917 ↗
16. First-principles study of NiAl microalloyed with Sc, Y, La and Nd10.1016/j.commatsci.2010.09.017 ↗
17. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
18. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
19. First-principles study of the mechanic properties of NiAl microalloyed by M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd)
20. Improved adsorption energetics within density-functional theory using revised perdew-burke-ernzerhof functionals10.1103/PhysRevB.59.7413 ↗
21. Nye, J.F. (1985). Physical Properties of Crystals, Oxford University Press.
22. Elastic instabilities in crystals from ab initio stress—Strain relations10.1088/0953-8984/9/41/005 ↗
23. The elastic behaviour of β2-NiAl alloys10.1002/pssa.2210440225 ↗
24. First principles elastic constants and electronic structure of α-Pt2Si and PtSi10.1103/PhysRevB.63.134112 ↗
25. Theoretical predictions of structure and related properties of intermetallics10.1179/mst.1992.8.4.345 ↗
26. Born, M., and Huang, K. (1954). Dynamical Theory of Crystal Lattices, Oxford University Press.
27. Analytic nearest-neighbor model for fcc metals10.1103/PhysRevB.37.3924 ↗
28. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
29. Frantsevich, I.N., Voronov, F.F., and Bokuta, S.A. (1983). Elastic Constants and Elastic Moduli of Metals and Insulators, Naukova Dumka.