First-principles study of fcc-Ag/bcc-Fe interfaces

Lu, Song; Hu, Qing‐Miao; Punkkinen, M.; Johansson, Börje; Vitos, Levente

doi:10.1103/physrevb.87.224104

Cited by 69 publications

(49 citation statements)

References 51 publications

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“…For both of the reported configurations the supercell geometry is an orthorhombic cell with lattice constants equal to 4.53Å in the [100] direction and 6.31Å in the [1][2][3][4][5][6][7][8][9][10] direction. The lattice constant in the [110] direction depends on the amount of metallic Li in the simulated system.…”

Section: Li2o/limentioning

confidence: 99%

“…[1][2][3][4][5][6][7][8] The interface energy (γ ab ) between materials a and b is defined as the energy difference between an interface system and the bulk energy of the two materials that comprise it for a given Ω.…”

Section: B Interfaces Between Solid Materialsmentioning

confidence: 99%

“…There have been a number of review monographs and articles which have described many of these effects [1][2][3] as have a number of detailed case studies. [4][5][6][7][8] In the present work we highlight and extend the methods needed to model these effects and use them to investigate interfaces relevant to the development of solid state batteries.…”

Section: Introduction a Overviewmentioning

confidence: 99%

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Modeling interfaces between solids: Application to Li battery materials

Lepley

Holzwarth

2015

Phys. Rev. B

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We present a general scheme to model an energy for analyzing interfaces between crystalline solids, quantitatively including the effects of varying configurations and lattice strain. This scheme is successfully applied to the modeling of likely interface geometries of several solid state battery materials including Li metal, Li3PO4, Li3PS4, Li2O, and Li2S. Our formalism, together with partial density of states analysis, allows us to characterize the thickness, stability, and transport properties of these interfaces. We find that all of the interfaces in this study are stable with the exception of Li3PS4/Li. For this chemically unstable interface, the partial density of states helps to identify mechanisms associated with the interface reactions. Our energetic measure of interfaces and our analysis of the band alignment between interface materials indicate multiple factors which may be predictors of interface stability, an important property of solid electrolyte systems.

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Section: Li2o/limentioning

confidence: 99%

Section: B Interfaces Between Solid Materialsmentioning

confidence: 99%

Section: Introduction a Overviewmentioning

confidence: 99%

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Modeling interfaces between solids: Application to Li battery materials

Lepley

Holzwarth

2015

Phys. Rev. B

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“…During the calculations, a vacuum layer of 15 Å thick has been used to avoid interactions in Mg/ZrB 2 interface models. The interface structures were optimized within a fixed cell volume due to that the ideal work of adhesion is not very sensitive to the lattice distortions [33,34]. All atoms in the interface models are allowed to relax in the three directions, and the relaxed interface structures are shown in Fig.…”

Section: Model Geometrymentioning

confidence: 99%

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Hui

Dong-Yuan

et al. 2016

Sci. China Mater.

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ratio, high stiffness, high damping capacity, good elastic modulus, good castability and unique biodegradability in the physiological environment [1][2][3][4]. However, their applications are limited by the poor high-temperature strength and creep resistance.To improve the strength of magnesium alloy, it is a reliable way to refine the grain size using effective nucleants during the casting process. ZrB 2 nanoparticle are such effective nucleants and they are capable of inducing finer long-period stacking ordered phase (nano-LPSO-layer) formation due to the nano-surface effect and finally resulting in the formation of nanograins in magnesium alloys [5]. Also, it is a suitable way to improve the magnesium alloys' stiffness, elastic modulus and wear resistances by preparing particle reinforced magnesium matrix composites since ceramic particles have high strength, hardness and high-wearing features [6,7]. Compared with SiC and TiC particles, ZrB 2 particle reinforced magnesium-based composites fabricated by a direct melt-mixing method [8] have the best strength [9]. The stress transfers from Mg matrix to ZrB 2 reinforcement through the ZrB 2 /Mg interface, and the micro-hardness, fatigue resistance and friction factor of the composites are directly affected by interface bonding [10,11].Up to now, it is known that for effective heterogeneous nucleants in magnesium melt or effective reinforcements in particle reinforced magnesium matrix composites, the lattice mismatch and the chemical interaction play important roles in the overall interfacial energy [12]. And, the ZrB 2 /Mg interface will seriously influence the nucleating in Mg melt [5] or the strength of the composites [13]. Hence, the main purpose of this work was to investigate the mechanism of interface bonding of Mg/ZrB 2 in atomic level and help to improve the mechanical properties of the material.First-principles calculation is a powerful method to provide fundamental information at atomic or electronic level. Generally, (001) plane is a stable low index plane for

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“…Surface properties are provided by the DFT modeling of an infinite slab while interface properties can be obtained by the DFT modeling of two joined slabs, one of them playing the role of the substrate. Most of the theoretical works on metallic interfaces have considered an infinite, and thus unstrained, model substrate [8,[12][13][14][15][16]. Accordingly, in a previous work [8], we have investigated, using DFT, the properties of the (001)Au/(001)Fe interface as a function of the number of deposited Au layers for an infinite and unstrained Fe substrate.…”

Section: Introductionmentioning

confidence: 99%

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

et al. 2014

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The structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface are investigated as a function of the in-plane strain using density functional theory calculations for two different Au slab thicknesses: 2 and 8 monolayers. The structural and magnetic properties are analyzed by studying the interlayer distance in the direction perpendicular to the interface and the atomic magnetic moments of Fe atoms, as a function of the in-plane strain. The structural study evidences both the bulk elastic and surface and interface contributions. The atomic magnetic moments of Fe atoms are essentially dependent on their local environment (number and distance of the Fe first neighbors). Thermodynamic properties of the interface are investigated through the calculation of the interface energy and interface stress. These thermodynamic quantities are subsequently used in a simple model to evaluate the strain state of an ideal spherical symmetric Fe@Au core-shell nanoparticle. The surface elastic effects are found to be significant for nanoparticles of diameter smaller than ∼20 nm and predominant for diameters smaller than ∼2.3 nm. Interface elastic effects are weaker than surface elastic effects but can not be neglected for very small nanoparticles ( 1.9 nm) or for thin shells.

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First-principles study of fcc-Ag/bcc-Fe interfaces

Cited by 69 publications

References 51 publications

Modeling interfaces between solids: Application to Li battery materials

Modeling interfaces between solids: Application to Li battery materials

First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

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