A comparative study on heterogeneous nucleation and mechanical properties of the fcc-Al/L1<sub>2</sub>-Al<sub>3</sub>M (M = Sc, Ti, V, Y, Zr, Nb) interface from first-principles calculations

Liu, Yu; Wen, Jinchuan; Zhang, Xie-Yi

doi:10.1039/d0cp05832g

Cited by 17 publications

(6 citation statements)

References 41 publications

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“…Here, based on the slab model, we investigated three low-index surfaces, containing (100), ( 110) and (111) surfaces of Al and L12-Al3TM, which adopted 14, 14 and 16 layers, respectively [24,39]. All interfaces of (100), ( 110) and (111) surfaces of Al/L12-Al3TM are calculated by using the 18 layers interface model.…”

Section: Computed Methodsmentioning

confidence: 99%

“…In the current work, to investigate diffusion behavior, we first show a vacancy-substitution model, as depicted and visualized in Figure 2a by VESTA codes. The vacancy-substitution model can be divided into two types: the self-diffusion of the violet Al atom and the impurity diffusion of the TM pink ball [24,39]. The black arrow represents the diffusion path for the TM atom.…”

Section: Diffusionmentioning

confidence: 99%

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First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

Ruan

Fan

et al. 2023

Crystals

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The key parameters of growth and nucleation of Al3TM particles (TM = Sc-Zn, Y-Cd and Hf-Hg) have been calculated using the combination of the first principles calculations with the quasi-harmonic approximation (QHA). Herein, the diffusion rate Ds of TM elements in Al is calculated using the diffusion activation energy Q, and the results show that the Ds of all impurity atoms increases logarithmically with the increase in temperature. With the increase in atomic number of TM, the Ds of 3–5d TM elements decreases linearly from Sc, Y and Hf to Mn, Ru and Ir, and then increases to Zn, Ag and Au, respectively. The interface energy γα/β, strain energy ΔEcs, chemical formation energy variation ΔGV and surface energy Esurave were further computed from the based interface and slab models, respectively. It was found that, with the increase in the atomic number of TM, the interface energies γα/β of Al/Al3TM (TM = (Sc-Zn, Y-Cd)) decreased from Sc and Y to Mn and Tc and then increased to Zn and Cd, respectively (except for the (001) plane of Al/Al3(Fe-Co), the (111) plane of Al/Al3Pd and the (110) and (111) planes of Al/Al3Cd). The strain energies ΔEcs of Al/Al3TM (TM = (Sc-Zn)) increased at first, and then decreased for all cycles. The chemical formation energy ΔGV of all Al3TM changed slightly in the temperature range of 0~1000 K, except that the ΔGV of Al3Sc, Al3Cu, Al3(Y-Zr), Al3Cd, Al3Hf and Al3Hg increased nonlinearly. With the increase in atomic number at both 300 and 600 K, the ΔGV of 3–5d TM elements increased from Sc, Y and Hf to Mn, Tc and Re at first, and then decreased to Co, Rh and Ir, respectively, and slightly changes at the end. With the increase in atomic number of TM, the variation trends of the surface energies of Al3TM intermetallic compounds present similar changes for all cycles, and the (111) surface always has the lowest values.

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Section: Computed Methodsmentioning

confidence: 99%

Section: Diffusionmentioning

confidence: 99%

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

Ruan

Fan

et al. 2023

Crystals

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“…And the adding of U parameter also doesn't change the total energy of Al 2 Lu supercell, being −214.460 eV. The PAW_GGA pseudo-potentials for Sc, Y_sv, La and (Ce-Lu)_3, and the Monkhorst-Pack k-mesh scheme were adopted during the energy integration, and the k-point grids of 6 × 6 × 6 [33] for bulk materials with 24 atoms supercell, as demonstrated in figure 2(a), was applied. The static total energy calculation was performed by the linear tetrahedron method with the Blöchl correction [34], achieving the electronic iterate error of 10 −6 eV/atom.…”

Section: Computation Detailmentioning

confidence: 99%

“…The mechanical properties and structural stability of Al 2 RE directly affect the strength of the whole Al-Mg-RE alloy [19,29,33,38,39]. The structure of Al 2 RE phase was drawn by the software VESTA [40] (see figure 2(a)), and the blue and magenta balls stand for the Al and RE atoms, respectively.…”

Section: Stability and Mechanical Propertymentioning

confidence: 99%

First-principles study of the mixing effects of rare earth solute atoms on the physical properties of Al₂RE phases in Al-based alloys at finite temperatures

et al. 2023

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The structural stability, mechanical properties, internal nucleation and growth mechanisms, and surface energies of Al2RE (RE=Sc, Y, La-Lu) second phases in Al alloys have been investigated by combining first-principles calculations with the Debye model. The results show that the lattice mismatch of Al2RE precipitates with Al matrix, which determines the strength of materials associated with dislocation slips, are closely related to the transferred electron et between Al and RE atoms. Furthermore, the methods of cluster expansion (CE) and special quasi-random structures (SQS) have been adopted to calculate the mixing enthalpy Hx of Al2RE11-xRE2x (RE1=La, Ce, Pr, Nd; RE2 is the rest RE atoms) for studying the possibility of replacing in the Al2RE (RE=La, Ce, Pr, Nd) compounds, which is explored in experiments, and it is found that the mixing enthalpy Hx increases with the substitute concentration. The calculated elastic constant Cij, bulk modulus B, shear modulus G, Young’s modulus E decrease with increasing atomic number from Sc to Y at first, and then increases to Lu; while the Cauchy pressure C12-C44 and pugh’s ratio B/G show the opposite trends. Moreover, the critical nucleation radius R* and coarsening rate KLSW of Al2RE are obtained from the classical nucleation theory (CNT) and LSW model, respectively. The results show that, the R* for all interfaces decreases from Y to La at first, and then increases linearly to Lu; whereas the KLSW of all models increases from Y to Ce firstly, and then changes very little. Finally, the calculated surface energy Esur of all Al2RE compounds is much higher than that of Al, and with the increase of atomic number, Esur of Al2RE intermetallic compounds decreases firstly from Sc to La, and then increases to Lu. The result is helpful for the further optimal designing high performance of Al alloys.

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“…Light weight or corrosion resistance of aluminum nanoalloys make them suitable in engineering structures and components. The particular components for nanoalloying of Al element are copper, magnesium, manganese, silicon, tin, nickel and zinc [57,58] .…”

Section: Aluminum Nanoalloysmentioning

confidence: 99%

Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach

Mollaamin,

Monajjemi

2023

Appl. Chem. Eng.

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Al-Mg surface doped silicon, germanium and tin is theoretically studied using first-principles density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ,6-31+G(d,p) level of theory to explore the chemical adsorption and corrosion inhibition of organic carbenes through coating process. The fluctuation of NQR is estimated the inhibiting role of pyridine and its derivatives (picoline, 3-picoline,4-picoline,2,4-lutidine) for (Si, Ge, Sn)-doped Al-Mg alloy nanosheet due to concerning nitrogen in the benzene ring of related heterocyclic compounds becoming close to the monolayer nanosurface of Al-Mg-X (X = Si, Ge, Sn) nanoalloys. The NMR spectroscopy remarks that (Si, Ge, Sn)-doped Al-Mg alloy nanosheet has maximum band wavelengths approximately between 10 ppm–2000 ppm accompanying the sharpest peaks for inhibitors → Al-Mg-X which are between 10 ppm–100 ppm. IR spectroscopy has exhibited that (Si, Ge, Sn)-doped Al-Mg alloy nanosheet with the fluctuation in the frequency of intra-atomic interaction leads us to the most influence in the vicinage atoms generated due to inter-atomic interaction. The maximum IR spectrum for complexes of [inhibitor → Al-Mg-X (X = Si, Ge, Sn)] is observed in the frequency range between 500 cm−1–3500 cm−1. This work exhibits that proper monitoring of the coating mechanism by Langmuir adsorption can illustrate inhibiting the aluminum nanoalloys corrosion through an investigation of their structural and thermodynamic properties. This work investigates the characteristics, band structure, and projected density of state (PDOS) of Al-Mg nanoalloy doped with Si, Ge, Sn elements for increasing the corrosion inhibition of the surface through adsorption of organic molecules of carbenes in the surface coatings process. This article can be helpful in a range of applications which uses Al-Mg alloy for the study of energy storage and adsorption of air pollution or water contamination. Many different approaches such as surface coatings, alloying and doping can be adopted to protect the surface.

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A comparative study on heterogeneous nucleation and mechanical properties of the fcc-Al/L1₂-Al₃M (M = Sc, Ti, V, Y, Zr, Nb) interface from first-principles calculations

Abstract: In this work, we report a comparative study on interfacial properties of fcc-Al/L12-Al3M(M=Sc, Ti, V, Y, Zr, Nb) from first-principles calculations. It is found the fcc-Al(111)/L12-Al3Nb(111) interface is energetically favorable...

Cited by 17 publications

References 41 publications

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

First-principles study of the mixing effects of rare earth solute atoms on the physical properties of Al₂RE phases in Al-based alloys at finite temperatures

Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach

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A comparative study on heterogeneous nucleation and mechanical properties of the fcc-Al/L12-Al3M (M = Sc, Ti, V, Y, Zr, Nb) interface from first-principles calculations

Abstract: In this work, we report a comparative study on interfacial properties of fcc-Al/L12-Al3M(M=Sc, Ti, V, Y, Zr, Nb) from first-principles calculations. It is found the fcc-Al(111)/L12-Al3Nb(111) interface is energetically favorable...

Cited by 17 publications

References 41 publications

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

First-principles study of the mixing effects of rare earth solute atoms on the physical properties of Al2RE phases in Al-based alloys at finite temperatures

Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach

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Product

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A comparative study on heterogeneous nucleation and mechanical properties of the fcc-Al/L1₂-Al₃M (M = Sc, Ti, V, Y, Zr, Nb) interface from first-principles calculations

First-principles study of the mixing effects of rare earth solute atoms on the physical properties of Al₂RE phases in Al-based alloys at finite temperatures