The bonding characteristics of the Cu(111)/WC(0001) interface: An insight from first-principle calculations

Wu, Zhifang; Pang, Mingjun; Zhan, Yongzhong; Shu, Shi; Xiong, Lu; Li, Zihao

doi:10.1016/j.vacuum.2021.110218

Cited by 58 publications

(11 citation statements)

References 53 publications

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“…According to the equation of the interface formation energy, we can obtain that the interface formation energy is about − 1.11 eV for the type I, the interface formation energy for the type II is about − 1.88 eV, and the interface formation energy for the type III is about − 1.81 eV. The type II is more stable with lower interface formation energy than the types I and III, which is entirely consistent with a recent theoretical calculation result 49 . And the calculated interface distance (the interplanar distance along the z direction between C and Cu) and the minimum interatomic distance between C and Cu are about 1.445 and 1.997 Å for the type II and listed in Table 2 .…”

Section: Resultssupporting

confidence: 89%

A comparative study of interfacial thermal conductance between metal and semiconductor

Zhang

Wang

et al. 2022

Sci Rep

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To understand and control thermal conductance of interface between metal and semiconductor has now become a crucial task for the thermal design and management of nano-electronic and micro-electronic devices. The interfacial alignments and electronic characteristics of the interfaces between metal and semiconductor are studied using a first-principles calculation based on hybrid density functional theory. The thermal conductance of interfaces between metal and semiconductor were calculated and analyzed using diffuse mismatch model, acoustic mismatch model and nonequilibrium molecular dynamics methods. Especially, according to nonequilibrium molecular dynamics, the values of thermal conductance were obtained to be 32.55 MW m−2 K−1 and 341.87 MW m−2 K−1 at C–Cu and Si–Cu interfaces, respectively. These results of theoretical simulation calculations are basically consistent with the current experimental data, which indicates that phonon–phonon interaction play a more important role than electron–phonon interaction during heat transport. It may be effective way to improve the interfacial thermal conductance through enhancing the interface coupling strength at the metal–semiconductor interface because the strong interfacial scattering plays a role in suppressing in the weaker interface coupling heterostructure, leading to the lower thermal conductance of interfaces. This could provide a beneficial reference for the design of the Schottky diode and thermal management at the interfaces between metal and semiconductor.

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Section: Resultssupporting

confidence: 89%

A comparative study of interfacial thermal conductance between metal and semiconductor

Zhang

Wang

et al. 2022

Sci Rep

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“…As shown in figure 1, WC and W 2 C belong to the cubic and orthogonal crystal system respectively with space group of Pm3m and Pnnm [21]. In this work, Ni-based WC interface structure and crystal structure are established and can be observed in figures 1(a) and (b).…”

Section: Thermodynamic Analysis Of Interfacial Reactionsmentioning

confidence: 91%

Preparation of high wear resistance nickel based WC coating by carefully adjusting interface structure

Fan

Ou²,

Rong³

et al. 2022

Mater. Res. Express

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In recent years, many scholars have paid attention to wear-resistant coatings for shield machine cutterheads due to their very high consumption rates. Among these coatings, nickel-based tungsten carbide (Ni-based WC) is one of the best, showing both corrosion resistance and wear resistance. However, to further improve the wear resistance of such coatings, there are still numerous issues that need to be resolved. Herein, a new method, distinct from conventional methods, is presented. Specifically, the brittle phase W2C is not widely regarded as the main wear-resistant phase, but we were surprised to find that careful adjustment of its rigid structure can yield satisfactory results. Experimental results and first-principles simulations have indicated that the friction coefficient and weight loss of a coating with a suitable distribution of W2C are only half of those of a traditional Ni-based WC coating (about five times higher than those of the substrate), which can mainly be attributed to the excellent thermal expansion coefficient and hardness of the W2C phase. As we expected, the surface morphology of the material after wear revealed that the suitable W2C layer has a well-defined friction morphology. We hope to provide new ideas for the study of Ni-based WC coatings in shield machine cutterheads.

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“…In general, the value of ∆ ij decreases with increasing thickness. For pure metal slabs, it has been widely demonstrated that the value of ∆ ij becomes low enough when the slab is thicker than 6 atomic layers [23,43,45,46]. For Cr 2 N(0001) slabs, as shown in Figure 1, three terminations, including one-N-atom terminated (1N-T), two-N-atoms terminated (2N-T), and Cr terminated (Cr-T) are considered.…”

Section: Surface Convergence Testmentioning

confidence: 99%

Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

et al. 2022

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Obtaining detailed information regarding the interfacial characteristics of metal/hexagonal-TMN composites is imperative for developing these materials with optimal mechanical properties. To this end, we systematically investigate the work of adhesion, fracture toughness, and interfacial stability of M/Cr2N and M/V2N interfaces using first-principles calculations. The orientation (0001) of hexagonal phases and (111) of fcc phases are selected as the interface orientations. Accordingly, we construct M/Cr2N interface models by considering 1N, 2N, and Cr terminations of Cr2N(0001), as well as two stacking sequences (top and hollow sites) for the 1N- and 2N-terminated interface models, respectively. The M/V2N interface models are constructed in the same way. The V-terminated Ni/V2N interface is demonstrated to provide a good combination of the work of adhesion, fracture toughness, and interfacial stability. Therefore, the Ni/V2N interface model can be regarded as the preferred configuration among the metal/hexagonal-TMN interface models considered. The present results offer a practical perspective for tailoring the interfaces in metal/hexagonal-TMN composite materials to obtain improved mechanical properties.

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The bonding characteristics of the Cu(111)/WC(0001) interface: An insight from first-principle calculations

Cited by 58 publications

References 53 publications

A comparative study of interfacial thermal conductance between metal and semiconductor

A comparative study of interfacial thermal conductance between metal and semiconductor

Preparation of high wear resistance nickel based WC coating by carefully adjusting interface structure

Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

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