First-principles calculations on Mg/Al4C3 interfaces

Li, K.; Sun, Zhaolong; Wang, F.; Zhou, Naigen; Hu, Xiaowu

doi:10.1016/j.apsusc.2013.01.089

Cited by 82 publications

(17 citation statements)

References 24 publications

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“…For the £-Fe(1-11) slabs, with spin-polarization, the calculated surface energies with 3, 5, 7, 9, 11 atom layers are 4.176, 2.966, 2.739, 2.715 and 2.742 J/m 2 respectively, which are close to the nonspin-polarized results shown in Table 1. In the case of Cr 2 N(0001)/£-Fe (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) interface with N-terminated, the interface energies with spin-polarized are from 0.765 eV to 0.959 eV for the HCP stacking system, and from 0.714 eV to 0.872 eV for the OT stacking one, which have the similar linear trends with non-spin-polarized value shown in Fig. 3.…”

Section: Computational Methodologysupporting

confidence: 62%

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

Wang

Gao²,

Yang

et al. 2015

Mater. Trans.

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The first-principles method was employed to perform the convergence calculations on the Cr 2 N and £-Fe surfaces respectively, which compose the Cr 2 N(0001)/£-Fe(1-11) interface, the stability of Cr 2 N(0001) surface was also analyzed, to built OT and HCP stacking sequences with N atom terminated interface models. On this basis, the ideal adhesion work, stability and electronic structure of the Cr 2 N/£-Fe interfaces were calculated, and the formation mechanism of the interfaces in high nitrogen steel was investigated. The result show that the OT stacking interface has a larger ideal adhesion work, and smaller interface energy over the entire range of Cr chemical potentials, which indicate that the interface with OT stacking structure is more stable than the HCP stacking one. From the electronic structure, there is a strong ionic bond between the N and Fe atoms at the interface region in the OT model, and DOS peaks of the same Fe move to the bonding area apparently as well, so that the interface structure is more stable.

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Section: Computational Methodologysupporting

confidence: 62%

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

Wang

Gao²,

Yang

et al. 2015

Mater. Trans.

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“…The interlayer spacing and binding energy are 3.6 Å and -9.69 meV/atom for A-A stacking, The calculation also shows that the graphene with the interlayer spacing of 3.2 Å and interfacial binding energy of -57.53 meV/atom. The binding energies are similar to previous investigations of 2D materials of MoS 2 [18], and less than those of CoO/MnO [19] and Mg/Al 4 C 3 [20] interfaces. This result indicates that the interlayer interaction is weak for NHG.…”

Section: Stacking Orders Of A-a A-b A-c A-d A-e A-f and A-g Csupporting

confidence: 88%

First principles investigation of nitrogenated holey graphene

Dong

Shi

2018

Physica E: Low-dimensional Systems and Nanostructures

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Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties of NHG are first investigated. We obtain the most stable stacking structure. Then, the band structures for bulk and multilayer NHG are studied. Impact of the strain on the band gaps and bond characteristics is discuss. In addition, we investigate formation mechanism of native defects of carbon vacancy (V C ), carbon interstitial (C i ), nitrogen vacancy (V N ), and nitrogen interstitial (N i ) in bulk NHG. Formation energies and transition levels of these native defects are assessed.

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“…15,16 The heterogeneous nucleation potential depends on the surface atomic structures, surface energy of the nucleation substrate, and the interfacial properties between the substrate and matrix. 17,18 However, to our knowledge, research on the Al 4 Sr surface properties at the microscopic scale is not available till now. In the present work, we focus on the structure and properties of Al 4 Sr(001) surfaces.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of the Al₄Sr(001) surface: A first‐principles study

Wei

2018

Surface & Interface Analysis

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Surface structure, surface energy, surface grand potential, and electronic structure of Al-and Sr-terminated Al 4 Sr(001) surfaces were analyzed using a first-principles method based on density functional theory. It is revealed that the effects of relaxation are mainly localized within the top three atomic layers for both terminations, and the largest change in interlayer spacing occurs at the first layer of the Sr-terminated surface. The surface energy calculation results indicate that the Al-terminated surface is more stable, and the Sr-terminated surface is more active. The higher surface energy comes from the unsaturated chemical bonds existing on the surface. In the ideal metallic system of Al-Sr, the grand potential of the Sr-terminated surface is lower than that of the Al-terminated surface, indicating that the Sr-terminated surface could be more readily observed under experimental conditions. The two terminations of Al 4 Sr(001) exhibit both metallic and covalent features, as does bulk Al 4 Sr.

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First-principles calculations on Mg/Al4C3 interfaces

Cited by 82 publications

References 24 publications

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

First principles investigation of nitrogenated holey graphene

Structural and electronic properties of the Al₄Sr(001) surface: A first‐principles study

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First-principles calculations on Mg/Al4C3 interfaces

Cited by 82 publications

References 24 publications

First-Principles Study of Cr<sub>2</sub>N/&gamma;-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/&gamma;-Fe Interface in High Nitrogen Steel

First principles investigation of nitrogenated holey graphene

Structural and electronic properties of the Al4Sr(001) surface: A first‐principles study

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Product

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First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

Structural and electronic properties of the Al₄Sr(001) surface: A first‐principles study