The nitriding effect on the stability and mechanical properties of the iron titan phase: first-principles investigation

Ishkildin, Andrey D.; Kistanov, Andrey A.; Izosimov, Artem A.; Korznikova, Elena A.

doi:10.1039/d3cp03294a

Cited by 3 publications

(1 citation statement)

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“…In addition to the surfaces of the alloy, the interfaces also play an important role in oxidation behavior. Excellent interfacial stability means better mechanical properties and also increases the resistance to oxidation [21][22][23]. In the γ-TiAl-α 2 -Ti 3 Al interface, oxygen tends to occupy the Ti-rich octahedral sites, and the occupancy tendency of oxygen in the γ-α 2 interface from high to low is α 2 -Ti 3 Al to the interface and γ-TiAl.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys

Zhang,

Xiang,

et al. 2024

Metals

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The adsorption and diffusion of oxygen at the B2(110)[1¯11]||O(001)[11¯0] interface in Ti2AlNb alloys were investigated via first-principles calculations. Only a 2.6% interfacial mismatch indicates that B2(110)–O(001) is basically a stable coherent interface. The calculated adsorption energies and diffusion energy barriers show that oxygen prefers to occupy the Ti-rich interstitial sites, and once trapped, it hardly diffuses to other interstitial sites, thus promoting the preferential formation of Ti oxides. Under the premise of a Ti-rich environment, a Nb-rich environment is more favorable for oxygen adsorption than an Al-rich environment. The electronic structures suggest that O 2p orbitals mainly occupy the energy region below −5 eV, bonding with its coordinated atoms of Ti, Al, and Nb. However, Al 3p and Nb 4d orbitals near the Fermi level couple with sparsely distributed O 2p orbitals, forming anti-bonding, which is not conducive to oxygen adsorption. Because Nb 4d electrons are more localized than Al 3p electrons are, Nb–O anti-bonding is weaker. O–Ti has almost no contribution to anti-bonding, suggesting good bonding between them. This is consistent with the experimental observations that TiO2 is the main oxidation product.

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Section: Introductionmentioning

confidence: 99%

First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys

Zhang,

Xiang,

et al. 2024

Metals

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Experimental study of corrosion rate supplied with an ab-initio elucidation of corrosion mechanism of biodegradable implants based on Ag-doped Zn alloys

Bryzgalov,

Kistanov,

Khafizova

et al. 2024

Applied Surface Science

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First-Principles Study of the Structural, Mechanical, Electronic, and Thermodynamic Properties of AlCu2M (M = Ti, Cr, Zr, Sc, Hf, Mn, Pa, Lu, Pm) Ternary Intermetallic Compounds

Guo,

Jiang,

Zhang

et al. 2024

Materials

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Based on the first principles, the structural stability, mechanical characteristics, electronic structure, and thermodynamic properties of AlCu2M (M = Ti, Cr, Zr, Sc, Hf, Mn, Pa, Lu, Pm) are investigated. The calculated results indicate that the AlCu2Pa crystal structure is more stable and that AlCu2Pa should be easier to form. All of the AlCu2M compounds have structural stability in the ground state. Elastic constants are used to characterize the mechanical stability and elastic modulus, while the B/G values and Poisson ratio demonstrate the brittleness and ductility of AlCu2M compounds. It is demonstrated that all computed AlCu2M compounds are ductile and mechanically stable, with AlCu2Hf having the highest bulk modulus and AlCu2Mn having the highest Young’s modulus. AlCu2Mn has the highest intrinsic hardness among AlCu2M compounds, according to calculations of their intrinsic hardness. The electronic densities of states are discussed in detail; it was discovered that all AlCu2M compounds form Al-Cu and Al-M covalent bonds. Additionally, we observe that the Debye temperature and minimum thermal conductivity of AlCu2Mn and AlCu2Sc are both larger than those of others, indicating stronger chemical bonds and higher thermal conductivities, which is consistent with the elastic modulus results.

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The nitriding effect on the stability and mechanical properties of the iron titan phase: first-principles investigation

Abstract: To control the nitriding effect, which is used to enhance the mechanical properties of the surfaces, a fundamental understanding of this effect is required. Modern quantum-mechanical simulation methods make it...

Cited by 3 publications

References 53 publications

First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys

First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys

Experimental study of corrosion rate supplied with an ab-initio elucidation of corrosion mechanism of biodegradable implants based on Ag-doped Zn alloys

First-Principles Study of the Structural, Mechanical, Electronic, and Thermodynamic Properties of AlCu2M (M = Ti, Cr, Zr, Sc, Hf, Mn, Pa, Lu, Pm) Ternary Intermetallic Compounds

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