First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB 2 interface

Xiong, Hanguo; Liu, Zhao; Zhang, Henghua; Du, Zheng; Chen, Congmei

doi:10.1016/j.jpcs.2017.04.006

Cited by 45 publications

(18 citation statements)

References 51 publications

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“…Figure 1 displays the interface structure of the Ge(111)/4H-SiC(0001) heterojunction based on the TEM characterizations [3]. The primitive cells of Ge(111) surface and 4H-SiC(0001) surface possess lattice constants of [01-1] Ge = 4.000Å, [11][12][13][14][15][16][17][18][19][20] SiC = 3.078Å. The lattice matching is 3 : 4 of Ge to SiC with a residual mismatch of 2.60% in the two parallel orientations using the smallest supercell mismatch.…”

Section: Resultsmentioning

confidence: 99%

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First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

Zhu

et al. 2018

Advances in Condensed Matter Physics

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First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. It is shown that Ge(110)/4H-SiC(0001) heterointerface possesses higher adhesion energy than that of Ge(111)/4H-SiC(0001) interface, and hence Ge/4H-SiC(0001) heterojunction with Ge[110] crystalline orientation exhibits more stable characteristics. The relaxation energy of Ge(110)/4H-SiC(0001) heterojunction interface is lower than that of Ge(111)/4H-SiC(0001) interface, indicating that Ge(110)/4H-SiC(0001) interface is easier to form at relative low temperature. The interfacial bonding is analysed using partial density of states and total charge density distribution, and the results show that the bonding is contributed by the Ge-Si bonding.

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Section: Resultsmentioning

confidence: 99%

“…All the calculations in this work were implemented by using the Cambridge Serial Total Energy Package (CASTEP) Code [12,13], which are based on the density functional theory (DFT) [14]. Generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) scheme was employed to describe the exchange-correlation functional [15].…”

Section: Methodsmentioning

confidence: 99%

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

Zhu

et al. 2018

Advances in Condensed Matter Physics

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“…In the first principle calculation, the four models ( Figure 9) of the ZrB 2 (001)/Mo (110) interface are established according to the XRD results, and the interface properties of the model are effectively analyzed by the density functional theory (in order to ensure that the interface of the two parts fully represented the performance of the bulk material, through the surface energy convergence test, we selected, for both ZrB 2 and Mo, an atomic layer thickness of 9 layers, a cutoff energy of 450 eV, K point was 6 × 6 × 6, and the energy error was within 1-2 MeV/atom). In addition, the interface energy (γint) and ideal cohesion energy (W ad ) can be used to evaluate the bonding strength and stability of the interface [42]. So, we calculate the four models of ideal interface viscous work and the interface spacing (as shown in Table 1).…”

Section: Mechanism Of Friction Behaviormentioning

confidence: 99%

“…In the charge density differences (Figure 11b) of the ZrB 2 /Mo interface (Model 2), it shows that due to the interaction of interface layer atoms, Mo-Mo is obviously stretched out for a certain distance. Therefore, a part of the Mo-Mo region is close to the B direction, and then part of the charges of the Mo atoms at the interface are transferred to the interface B atoms to form the ionic bonds, that is, the strong interaction between B and Mo [42,44]. In addition, from the perspective of charge accumulation, the charges are mainly concentrated near the B layer.…”

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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“…Therefore, NbC (111) and TiC (111) with thicknesses larger than thirteen atomic layers were chosen to construct the interfaces in the following calculations. The surface energies of NbC and TiC were calculated using the method of Shi et al [16,31], and the results are shown in Figure 1a,b respectively. It is found that the surface energies of Nbterminated and C-terminated NbC (111) are 1.75-2.88 and 5.70-6.83 J/m 2 , respectively.…”

Section: Surface Properties Of Nbc and Ticmentioning

confidence: 99%

Investigation of NbC/TiC Heterogeneous Nucleation Interface by First-Principles and Experimental Methods

Dong

Hou

et al. 2019

Metals

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The mechanism of the heterogeneous nucleation of NbC on TiC precipitates was investigated systematically in this paper. The interfacial properties of NbC (100)/TiC (100), NbC (110)/TiC (110), and NbC (111)/TiC (111) interfaces were studied by first-principles calculations. The results showed that the NbC (111)/TiC (111) interface with the Nb–C bond is the most stable one, and the stability of interfaces with the C–Ti, Nb–Ti, and C–C bonds decreases in turn. The interface of the Nb/C-terminated and Third Layer (TL) stacking sequence (NCTL) has the largest adhesion work (10.15 J/m2) and the smallest equilibrium interface spacing (1.290 Å). In the range of low niobium (Nb) chemical potential and high carbon (C) chemical potential, the nucleation of NbC on TiC precipitates takes precedence over the epitaxy growth in the coherent relationship of [ 1 1 ¯ 0 ] ( 111 ) NbC / / [ 1 1 ¯ 0 ] ( 111 ) TiC , while the nucleation of NbC on TiC precipitates is prior to the epitaxy growth in the coherent relationship of [ 001 ] ( 100 ) NbC / / [ 001 ] ( 100 ) TiC in the range of high niobium (Nb) chemical potential and low carbon (C) chemical potential. Besides, the characteristics of heterogeneous nucleation precipitates in Nb–Ti microalloyed steels were analyzed by transmission electron microscopy (TEM). The orientation relationship between the (Ti, Nb) C and (Nb, Ti) C precipitates follows [ 1 1 ¯ 0 ] ( 111 ) ( Nb , TiC ) / / [ 1 1 ¯ 0 ] ( 111 ) ( Ti , Nb ) C , which is consistent with the calculated result.

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First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB 2 interface

Cited by 45 publications

References 51 publications

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

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

Investigation of NbC/TiC Heterogeneous Nucleation Interface by First-Principles and Experimental Methods

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