First-principles calculation on β-SiC(111)/α-WC(0001) interface

Jin, Na; Yang, Yanqing; Li, Jian; X, Luo; Bin, Huang; Sun, Qing; Guo, Pengfei

doi:10.1063/1.4883758

Cited by 43 publications

(11 citation statements)

References 72 publications

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“…For SiC, the calculated lattice constant "a" of 4.361 Å, is also very consistent with the experimental and theoretical values in Ref. [15,[30][31][32] . Therefore, the consistency between our calculated lattice constant and reference values also provides evidence that our calculation method and subsequent calculation results are credible.…”

Section: Bulk Propertiessupporting

confidence: 87%

“…2, for SiC(111), the atom types on the above and below surfaces are different, so the γsurf of the SiC(111) surface are calculated using the method reported in Ref. [30] .…”

Section: Surface Energymentioning

confidence: 99%

“…2, for SiC(111), the atom types on the above and below surfaces are different, so the γsurf of the SiC(111) surface are calculated using the method reported in Ref. [30] . Our calculated γsurf of 4.22 J/m 2 is close to the other given results of 4.16 J/m 2 and 4.33 J/m 2 .…”

Section: Surface Energymentioning

confidence: 99%

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First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

Chen

Xiong

Zhou

et al. 2020

Preprint

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The atomic structure, interface stability and electronic interaction of TaB2(0001)/SiC(111) interfaces were investigated by first principles study. The study found that the termination atom and stacking position are the key factors affecting the bonding strength and stability of the interface. On the basis of considering work of adhesion (Wad) and interfacial energy (γint), the Ta-TaB2/C-SiC centre-site stacked (Ta CS-C) and B-TaB2/C-SiC center-site stacked (B-CS-C) configurations were recognized as the most stable structures from ten different interface models. Electronic interaction of the two most stable interfaces were revealed by analyzing the charge density distribution, charge density difference and partial density of states (PDOS), and it was found that ionic and metallic bond coexisted in Ta CS-C interface, while covalent bond played a dominant role in B-CS-C interface.

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Section: Bulk Propertiessupporting

confidence: 87%

“…2, for SiC(111), the atom types on the above and below surfaces are different, so the γsurf of the SiC(111) surface are calculated using the method reported in Ref. [30] .…”

Section: Surface Energymentioning

confidence: 99%

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First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

Chen

Xiong

Zhou

et al. 2020

Preprint

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“…The process of the first principle calculations was performed by the CAETEP (Cambridge Serial Total Energy Package) software, which is constructed based on the density functional theory (DFT). 21 The interaction between electronic and ionic core is described using ultrasoft pseudopotentials. The method of GGA-PBE was used as the exchange-correlation function.…”

Section: Calculation Detailsmentioning

confidence: 99%

Study on the effect of Ti, Al, Cu, and Ag doping on the bonding properties of soldered β‐Sn(100)/ZrO₂(111) interface

Guo

She

Xue

et al. 2020

Int J Applied Ceramic Tech

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Selecting active elements for filler metal is very important in soldering of ZrO 2 ceramics. In this paper, the effects of Ti, Al, Cu, and Ag active elements on the bonding strength and electronic structures of soldered β-Sn(100)/ZrO 2 (111) interface were studied via the method of first principle calculation. The work of adhesion (W ad) results show that the O 2-terminated interface is more stable than other kinds of interfaces. Then, the atoms of Ti, Al, Cu, and Ag were doped into the interface by replacing the Sn atom in situ. It is found that additions of Ti, Al, and Cu atoms can increase the W ad , and Ag atom has the opposite effect. From the results of heat of segregation, doping Ti and Al into the interface is stable in thermodynamics and doping Cu and Ag is not stable. The forming of strong ionic-covalent Ti-O and Al-O bonding contributes to the increase of the interfacial adhesion strength. The calculation results indicate that Ti and Al can act as active elements in Sn to solder ZrO 2. The Ti-O and Al-O compounds formed at interface can improve the wetting and bonding between Sn-based solder and ZrO 2 ceramics.

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“…To obtain the needed minimum numbers of atomic layers for TiN (111) and ZrN (111), 1 efficient method is to examine the increase or decrease of the layer spacing with the atomic layers increasing . The results of the spacing changes for the TiN (111) surface with different atomic layers are listed in Table , where Δ ij represents the percentage of increase or decrease in the layer spacing and the number of atomic layers is presented as n. Moreover, because both ZrN and TiN are face‐centered cubic structure and have the same numbers of layer, therefore, only TiN has been selected in this work to make sure of the needed number of layers.…”

Section: Bulk and Surface Calculationmentioning

confidence: 99%

First‐principles study of the TiN(111)/ZrN(111) interface

Wang

Liu

Yang

et al. 2017

Surface & Interface Analysis

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The TiN(111)/ZrN(111) interface was studied by first-principles method to provide the theoretical basis for developing the TiN/ZrN coatings. Twelve geometry structures of TiN(111)/ ZrN(111) interfaces were established. The calculated interfacial work of adhesion reveals that the N-terminated TiN/N-terminated ZrN interface with TL site shows the strongest stability.For this TiN(111)/ZrN(111) interface, the results of the partial density of state indicate that the chemical bonding at the interface appeals both ionic and covalent characteristic, which is same as that in the bulk materials. The partial density of states for Zr, Ti, and N atoms at the interface are very similar with those in the bulk, which reveals that the electronic structure transition at the interface is smooth. The results of charge density and charge density difference demonstrate that the lost charge of Ti atom is larger than that of Zr atom, indicating that TiN is more ionic than ZrN. Calculations of the work of fracture indicate that the mechanical failure of the ZrN(111)/ TiN(111) interface will take place at the interface. Besides that, the calculation result of the TiN(111)/ZrN(111) interface implies that the TiZrN 2 phase might be formed at the interface because the contacting of the N-N bond is the most stable.

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First-principles calculation on β-SiC(111)/α-WC(0001) interface

Abstract: Interfacial properties and electronic structure of β-SiC(111)/α-Ti(0001): A first principle study

Cited by 43 publications

References 72 publications

First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

Study on the effect of Ti, Al, Cu, and Ag doping on the bonding properties of soldered β‐Sn(100)/ZrO₂(111) interface

First‐principles study of the TiN(111)/ZrN(111) interface

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First-principles calculation on β-SiC(111)/α-WC(0001) interface

Abstract: Interfacial properties and electronic structure of β-SiC(111)/α-Ti(0001): A first principle study

Cited by 43 publications

References 72 publications

First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

Study on the effect of Ti, Al, Cu, and Ag doping on the bonding properties of soldered β‐Sn(100)/ZrO2(111) interface

First‐principles study of the TiN(111)/ZrN(111) interface

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Study on the effect of Ti, Al, Cu, and Ag doping on the bonding properties of soldered β‐Sn(100)/ZrO₂(111) interface