Segregation of S at Mo(001)/MoSi2(001) interface

Bi, Weihong; Sun, Shiqi; Bei, Shaoyi; Jiang, Yong

doi:10.1016/j.ceramint.2019.10.248

Cited by 9 publications

(3 citation statements)

References 30 publications

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“…The work of separation ( W sep ) is an important basis for analyzing the bonding strength of interfaces. [ 34 ] W sep is the energy required to separate an interface into two independent surfaces, which can be calculated by the following formula [ 35 ]

W_{sep} = \frac{false(E_{normalA} + E_{normalB} - E_{total} false)}{S}

where

E_{total}

is the total energy of the entire interface,

E_{normalA}

and

E_{normalB}

are the total energy of individual slabs, S is the total interface area (including both of top and bottom surface).…”

Section: Resultsmentioning

confidence: 99%

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The Effects of Alloying Elements on the Bonding Strength of Diamond/Carbide/Cu Interface Based on First‐Principles Calculations

Cao

Yuan

et al. 2023

Physica Status Solidi (b)

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The effects of different alloying elements (Ti, Zr) on the bonding strength of the diamond (111)/carbide (111)/Cu (111) interface system have been systematically investigated by means of first‐principles calculations based on density functional theory. It is found that the metal (Ti, Zr)‐terminated carbide is more likely to participate in the formation of the carbide (111)/Cu (111) and carbide (111)/diamond (111) interface. However, the C‐terminated carbide (111) interfaces have higher bonding strength compared with the metal (Ti, Zr)‐terminated carbide interfaces. In the Cu/carbide/diamond interface system, the bonding strength of carbide/Cu interface is lower than that of the carbide/diamond interface, which means the Cu/carbide/diamond interface failure first occurs in the carbide/Cu interface. According to the charge density, the stronger charge interaction between Zr and Cu causes higher bonding strength of ZrC/Cu interface compared with TiC/Cu interface. Therefore, the Cu/ZrC/diamond interface has higher bonding strength compared with the Cu/TiC/diamond interface. The Csp (carbide)–Csp (diamond) covalent bond and the metal (Ti3d, Zr4d)–Csp (diamond) covalent bond are formed at the diamond/carbide interface, while the Cu3d–Csp (carbide) covalent bond and the metal (Ti3d, Zr4d)–Cu3d metallic bond are formed at the Cu/carbide interface.

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W_{sep} = \frac{false(E_{normalA} + E_{normalB} - E_{total} false)}{S}

where

E_{total}

is the total energy of the entire interface,

E_{normalA}

and

E_{normalB}

are the total energy of individual slabs, S is the total interface area (including both of top and bottom surface).…”

Section: Resultsmentioning

confidence: 99%

“…The work of separation (W sep ) is an important basis for analyzing the bonding strength of interfaces. [34] W sep is the energy required to separate an interface into two independent surfaces, which can be calculated by the following formula [35]…”

Section: Stability Analysismentioning

confidence: 99%

The Effects of Alloying Elements on the Bonding Strength of Diamond/Carbide/Cu Interface Based on First‐Principles Calculations

Cao

Yuan

et al. 2023

Physica Status Solidi (b)

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“…First-principles calculations [13][14][15][16][17] can provide a more in-depth explanation and prediction of the relationship between mechanical properties and alloying effect for molybdenum silicides. In our early work [18], the effects of Cr, Nb, and W on the elastic properties of MoSi2 were studied by the first-principles.…”

Section: Introductionmentioning

confidence: 99%

Effect of Alloying Elements on the Mechanical Properties of Mo3Si

Sun

Bei

et al. 2021

Metals

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Molybdenum silicides are attractive high-temperature structural materials because of their excellent thermal stability and outstanding oxidation resistance at high temperatures. First-principles calculations were employed to investigate the effect of alloying elements (Cr, Nb, V, W, Al, Ga, and Ge) on the mechanical properties of Mo3Si. The structural stabilities of doped Mo3Si were calculated, showing that the Pm-3n structure was stable at the investigated low-doping concentration. The calculated elastic constants have also evaluated some essential mechanical properties of doped Mo3Si. Cr- and V-doping decreased the elastic modulus, while Al- and Nb-doping slightly increased the shear and Young’s modulus of Mo3Si. Furthermore, V-, Al- and Nb-doping decreased the B/G and Poisson ratio, suggesting that these elements could form strong covalent bonds, and decrease shear deformation and alloy ductility. Based on the three-dimensional contours and two-dimensional projection of the elastic modulus, Cr- and V-doping exhibited a significant influence on the anisotropy of the shear and Young’s modulus. According to charge density and density of states, the electronic structures of alloyed Mo3Si were further analyzed to reveal the doping effects.

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