Insight into the oxidation mechanism of Nb3Si(111) surface: First-principles calculations
Source abstract
Abstract
Abstract The oxidation resistance plays an important role in high-temperature ceramics. Although transition metal silicides exhibit the better oxidation behavior, the improvement of oxidation resistance is still a great challenge for their applications. Here, we apply first-principles calculations to investigate the oxidation mechanism and the influence of alloying elements (Cr and Al) on the oxidation resistance of Nb3Si(111) surface. The calculated results show that the O atom is adsorbed on the Nb Si-bridge site because of the charge interaction between O-2p state, Si-3p state and Nb-4d state. We further find that Cr-doping is more thermodynamically stable than that of Al-doping. In particular, the capacity of oxidation resistance follows the order of Cr > Al > Si. Finally, we conclude that Cr-doping can effectively improve the oxidation resistance of Nb3Si(111) surface. The calculated electronic structure shows that Cr d-orbital plays a crucial role in oxidation resistance.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · MXene and MAX Phase Materials · Advanced ceramic materials synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. Insight into the effect of Mo and Re on mechanical and thermodynamic properties of NbSi2 based silicide10.1016/j.ceramint.2017.01.055 ↗
2. Investigations on the structural, electronic, elastic and thermodynamic properties of niobium silicide under high temperature and pressure10.1016/j.mssp.2014.09.030 ↗
3. Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles10.1016/j.matdes.2015.07.099 ↗
4. Control of microstructure and fracture toughness improvement of NbSi2/MoSi2 duplex lamellar silicides by TaC particles dispersion10.1016/j.scriptamat.2014.03.021 ↗
5. Influence of vacancy on structural and elastic properties of NbSi2 from first-principles calculations10.1016/j.matdes.2016.06.085 ↗
6. Experimental investigation and thermodynamic assessment of phase equilibria in the Nb-Si-Zr ternary system10.1016/j.jallcom.2015.01.204 ↗
7. Relationship between Si concentration and mechanical properties of Nb-Si compounds: a first-principles study10.1016/j.matdes.2015.10.028 ↗
8. Microstructures and mechanical properties of Nbss/Nb5Si3 in-situ composite prepared by electromagnetic cold crucible directional solidification10.1016/j.msea.2014.01.077 ↗
9. Probing the balance between ductility and strength: transition metal silicides10.1039/C7CP03182C ↗
10. Ab initio study of the intermetallics in Nb-Si binary system10.1016/j.intermet.2014.05.020 ↗
11. Insight into the electronic and mechanical properties of novel TMCrSi ternary silicides from first-principles calculations10.1039/C8CP01579A ↗
12. Creep-deformation behavior of (Mo0.85Nb0.15)Si2 lamellar-structured C40/C11b two-phase crystals10.1016/j.actamat.2016.01.040 ↗
13. Prediction of new structure, phase transition, mechanical, and thermodynamic properties of Nb3Si10.1002/adem.201700099 ↗
14. Microstructures and high temperature oxidation resistance of alloys from Nb-Cr-Si system10.1007/s10853-010-4458-8 ↗
15. Development and oxidation resistance of air plasma sprayed Mo-Si-Al coating on an Nbss/Nb5Si3 in situ composite10.1016/j.corsci.2010.04.008 ↗
16. Deposition of a B-modified silicide coating for Nb-Si based alloy oxidation protection10.1016/j.corsci.2016.06.020 ↗
17. Oxidation properties of self-propagating high temperature synthesized niobium disilicide10.1016/j.corsci.2014.04.029 ↗
18. First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides10.1016/j.ceramint.2017.10.106 ↗
19. The role of Sn and Ti additions in the microstructure of Nb-18Si base alloys10.1016/j.intermet.2007.06.002 ↗
20. Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations10.1016/j.ceramint.2018.04.023 ↗
21. Improvement in the oxidation resistance of Nb-Si based alloy by selective laser melting10.1016/j.corsci.2017.08.022 ↗
22. Improvement in oxidation resistance of silicide coating on an Nb-Ti-Si based ultrahigh temperature alloy by second aluminizing treatment10.1016/j.corsci.2014.11.009 ↗
23. Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: a first-principles calculations10.1557/jmr.2017.289 ↗
24. Simultaneous coating of Si and B on Nb-Si-B alloys by a halide activated pack cementation method and oxidation behaviors of the alloys with coatings at 1100 °C10.1016/j.jallcom.2015.05.003 ↗
25. Characterization of microstructures and oxidation behavior of Nb-20Si-20Cr-5Al alloy10.1016/j.corsci.2011.02.038 ↗
26. Microstructure and mechanical properties of oxidation resistant suction cast Nb-Si-Al alloy10.1016/j.msea.2012.08.027 ↗
27. A comparison of the effect of Cr and Al additions on the oxidation behaviour of alloys from the Nb-Cr-Si system10.1179/1878641315Y.0000000012 ↗
28. Co-deposition of Si and B to form oxidation-resistant coatings on an Nb-Ti-Si based ultrahigh temperature alloy by pack cementation technique10.1016/j.corsci.2015.01.013 ↗
29. Hot corrosion behavior of silicide coating on an Nb-Ti-Si based ultrahigh temperature alloy10.1016/j.corsci.2014.10.053 ↗
30. An ultra-high temperature Mo-Si-B based coating for oxidation protection of NbSS/Nb5Si3 composites10.1016/j.apsusc.2015.02.061 ↗
31. Role of Si concentration on the thermodynamic properties of molybdenum silicides10.1016/j.vacuum.2017.04.018 ↗
32. First-principles study of oxygen coverage effect on hydrogenoxidation on Ni(1 1 1) surface10.1016/j.apsusc.2015.01.238 ↗
33. Role of S-S interlayer spacing on the hydrogen storage mechanism of MoS210.1016/j.ijhydene.2017.12.185 ↗
34. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
35. Prediction of new phase and electrochemical properties of Li2S2 for the application of Li-S batteries10.1021/acs.inorgchem.8b00747 ↗
36. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
37. RuAl2: structure, electronic and elastic properties from first-principles10.1016/j.materresbull.2017.04.041 ↗
38. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
39. ZrB2: adjusting the phase structure to improve the brittle fracture and electronic properties10.1016/j.ceramint.2017.04.007 ↗
40. Early stage oxidation of Ni-Cr binary alloy (111), (110) and (100) surfaces: a combined density functional and quantum chemical molecular dynamics study10.1016/j.corsci.2013.03.020 ↗
41. Effect of silicon on the fracture toughness and oxidation behavior of hot pressed NbCr2 alloys10.1016/j.matdes.2013.04.033 ↗
42. The effects of uncommon silicides on the oxidation behavior of alloys from the Nb-Cr-Si system10.1016/j.corsci.2012.04.029 ↗
43. Room temperature mechanical properties and high temperature oxidation resistance of a high Cr containing Nb-Si based alloy10.1016/j.msea.2014.11.001 ↗
44. Ab initio molecular dynamics studies on effect of Zr on oxidation resistance of TiAlN coatings10.1016/j.apsusc.2016.04.002 ↗