The simulation of interface structure, energy and electronic properties of TaN/ReB 2 multilayers using first-principles

Jin, Shangxiao; Liu, Na; Zhang, Shuai; Li, Dejun

doi:10.1016/j.surfcoat.2016.11.068

Cited by 12 publications

(6 citation statements)

References 41 publications

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“…The interfacial energy is also an important parameter to evaluate the interface stability. Generally, the smaller the interfacial energy is, the interface structure is more stable [16]. The interfacial energy can be calculated by Eqs.…”

Section: Interface Stabilitymentioning

confidence: 99%

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Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe-Cr-C-Ti-Y2O3 coating: First principle calculation and experiment research

Shi

Liu

Gao

et al. 2017

Materials Today Communications

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The lattice misfit between Y 2 O 3 and TiC low index faces was calculated by the Bramfitt two-dimensional lattice misfit theory in this work. The interface electronic structure, adhesive work and interfacial energy of Y 2 O 3 (111)/TiC(110) interfaces were calculated by the first principles method. The interfacial bonding characters were analyzed by the interface charge density, electron density difference and mulliken populations. The microstructure of the hypereutectic Fe-Cr-C-Ti-Y 2 O 3 coating was observed by field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The calculational results show that, the lattice misfit of Y 2 O 3 (111)/TiC(110) interface is 8.6%, which meets that Y 2 O 3 acts as 2 medium effective heterogeneous nucleus of TiC. Four interface models have been constructed according to the surficial termination situations and interfacial atomic stacking modes, in which O-TiC2 interface is most stable. Its interface adhesive workis the largest (6.07J/m 2 ) and its interfacial energy is the smallest (-1.22J/m 2 ). And its interfacial bonding is a mixture of polar covalent, metallic and electrovalent bonds, which proves that Y 2 O 3 and TiC can form a stable interface. The experimental results show that, Y 2 O 3 particle exists in the core of the flower-like TiC particle in the hypereutectic Fe-Cr-C-Ti-Y 2 O 3 coating and they are combined tightly, which proves that Y 2 O 3 can act as the heterogeneous nucleus of TiC.

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Section: Interface Stabilitymentioning

confidence: 99%

“…S.X. Jin et al [16] revealed the structure, energy and electronic properties of TaN/ReB 2 interface. The results show that the Re-N2 type interface is most stable and strong covalent bonds are formed between B and N atoms.…”

Section: Introductionmentioning

confidence: 99%

Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe-Cr-C-Ti-Y2O3 coating: First principle calculation and experiment research

Shi

Liu

Gao

et al. 2017

Materials Today Communications

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“…Since the bonding characteristics and adhesive properties may play a vital role in the material transfer, i.e., galling, it is of great interest to evaluate the bonding characteristics and strength between the two sliding metals [40]. Based on previous research work, Jin used the first-principles method to study the structure of the TaN (100)/ReB 2 (001) interface and showed that the stability of the interface is closely related to the interface viscous work [41]. Combined with previous research methods, the first principles are employed in the current work to explain the influence of the interface structure on the friction coefficient by establishing an interface structure model, combining state density, atomic structure, interface energy, ideal adhesion work, and charge distribution.…”

Section: Mechanism Of Friction Behaviormentioning

confidence: 99%

Modulation Effect of Hardness on the Friction Coefficient and Its Mechanism Analysis of ZrB2/Mo Multilayers Synthesized by Magnetron Sputtering

Zhang

Dong

et al. 2021

Crystals

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ZrB2/Mo multilayers were prepared by the magnetron sputtering technique on Si (100) and Al2O3 (001) substrates. The friction behavior and wear mechanism of the multilayers were tested at variable modulation ratios (tZrB2:tMo) of 1:1 to 8:1 at different temperatures. Under the influence of an effective modulation ratio and temperature, the friction coefficient and hardness of ZrB2/Mo multilayers showed an almost opposite change rule, that is, the higher the hardness, the lower the friction coefficient. The hardness and elastic modulus reached the maximum value (26.1 GPa and 241.99 GPa) at tZrB2:tMo = 5:1 and the corresponding friction coefficient was 0.86. Meanwhile, the hardness and average friction coefficient at 500 °C were, respectively, 8.9 GPa and 1.23. First-principles calculations of the interface model of ZrB2 (001)/Mo (110) showed that the ionic bonds and covalent bonds at the interface can effectively improve the viscosity of the multilayer and the stability of the interface, and thus increase the hardness. This also indicated that the variation of the friction coefficient was mainly determined by the stability of the interface in the ZrB2/Mo multilayers.

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“…S.X. Jin et al [20] calculated the interfacial electronic structure between TaN and ReB2, and found that strong covalent bonds are formed between B atoms and N atoms, which make TaN and ReB2 to combine together. J. Li et al [21] analyzed the PDOS (partial densities of states) of Al/A13Ti interface and found the bonding between Al and A13Ti are AleAl metallic bonds and AleTi covalent bonds.…”

Section: Introductionmentioning

confidence: 99%

Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations

Liu

Gao

Wang

et al. 2018

Journal of Alloys and Compounds

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The simulation of interface structure, energy and electronic properties of TaN/ReB 2 multilayers using first-principles

Cited by 12 publications

References 41 publications

Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe-Cr-C-Ti-Y2O3 coating: First principle calculation and experiment research

Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe-Cr-C-Ti-Y2O3 coating: First principle calculation and experiment research

Modulation Effect of Hardness on the Friction Coefficient and Its Mechanism Analysis of ZrB2/Mo Multilayers Synthesized by Magnetron Sputtering

Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations

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