Improving the wettability of Ag/ZrB2 system by Ti, Zr and Hf addition: An insight from first-principle calculations

Zhang, Xiangzhao; Xu, Puhao; Zhang, Mingfen; Liu, Guiwu; Xu, Ziwei; Yang, Jian; Shao, Haicheng; Qiao, Guanjun

doi:10.1016/j.apsusc.2020.146201

Cited by 37 publications

(9 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As W ad increases, the wettability of the corresponding interface should be improved. Thus, the relative work of adhesion (Δ W ad ) is further employed to describe the variation of the interfacial wettability after alloying, which is calculated as follows , where W ad X is the work of adhesion of the alloyed interface and Δ W ad is the relative work of adhesion of the alloyed interface. A positive Δ W ad value means that the alloying atoms can intensify the interfacial bonding strength to enhance wettability.…”

Section: Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Wang

Chen

et al. 2021

J. Phys. Chem. C

View full text Add to dashboard Cite

An extensive first-principles database of alloying behavior of 37 elements in the Al(111)/TiB 2 (0001) interface is presented. The interfacial ability is systematically compared via the formation energy, interface energy, and work of adhesion. The thermodynamically most stable interface with the Ti terminal and center stacking sequence is selected to analyze the alloying behavior. According to the interfacial stability and wettability, an alloying trend map containing 11 excellent elements (Mg, Ca, Ag, Ce, Au, Pd, Y, Sc, Pt, Hf, and Zr) is obtained. These elements can effectively improve the dispersion of TiB 2 particles in Al-based composites by promoting the formation of the Al/TiB 2 interface and improving the interfacial wettability. Based on the number of valence electrons in the d orbital, these alloying elements can be divided into zero-d (Mg and Ca), low-d (Sc, Y, Zr, Ce, and Hf), and high-d (Pd, Ag, Pt, and Au) elements. In combination with the electronic structure of the alloying interfaces, the alloying mechanisms are discussed depending on the hybridization between Al and alloying atoms. Generally, our calculation guides the interface alloying strategy to enhance the particle dispersion in the metal matrix composite and provides a fundamental explanation for the related interfacial mechanisms.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Section: Interfacial Bonding Strengthmentioning

confidence: 99%

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Wang

Chen

et al. 2021

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…Wu [ 6 ] shows that adding Sn can increase the spreading area of Cu-7P-1Ag-XSn on the H62 brass plate. The results of Zhang [ 7 ] et al show that the adhesive strength of the Ag/B-terminal ZrB 2 interface structure is significantly increased by adding the active element Zr.…”

Section: Introductionmentioning

confidence: 99%

Enhancing Wettability of Cu3P/Cu Systems through Doping with Si, Sn, and Zr Elements: Insights from First Principles Analysis

Cheng

He³

et al. 2023

Materials

View full text Add to dashboard Cite

Explaining the wetting mechanism of Cu–P brazing materials and Cu remains challenging. This fundamental research aims to reveal the wettability mechanism of Si, Sn, and Zr doping on the interfacial bond strength of the Cu3P/Cu system through the first principles study. We carried out several sets of calculations to test the validity of the result; included in the work are those used to establish the interfacial structure and to analyze the effect of doping on the wettability. Specific analysis was carried out in terms of three aspects: the work of adhesion (Wad), the charge density difference, and the density of states (DOS). The calculated results show that doping with Si, Sn, and Zr elements can effectively improve the wettability within the CuP/Cu interface with very high accuracy, and is particularly effective when doped with Zr. These results provide an insightful theoretical guide for enhancing the CuP/Cu system’s wettability by adding active elements.

show abstract

“…In recent years, the interface properties and physical properties of materials at the atomic level have been calculated and assessed using first-principle calculations. [17][18][19][20][21][22] For instance, Yue et al [17] found that a lower interface energy resulted in a better wettability. The contact angle was slightly decreased from 151.4°to 140.7°as the interface energy decreased.…”

Section: Introductionmentioning

confidence: 99%

“…From the point of view of microscale, interface wettability is the result of a manifold of interface properties. For example, Zhang et al [ 19 ] provided crucial fundamental insights into enhancing the wettability of the Ag/ZrB2 system by the addition of active elements through first‐principle calculation. Hu et al [ 20 ] found the top site of graphene is the most preferentially adsorbed site for Ag atoms.…”

Section: Introductionmentioning

confidence: 99%

Effects of Cu, Cu₃Sn, Cu₆Sn₅ on Interfacial Properties between Cu–Sn Alloys and Diamond

Huang

Wang

et al. 2022

Physica Rapid Research Ltrs

View full text Add to dashboard Cite

The interfacial properties of the Cu‐based intermetallic compounds and diamond abrasives remain a challenging task in fabricating high‐performance Cu‐based diamond‐grinding wheels and, herein, the effects of Cu, Cu3Sn, and Cu6Sn5 on interfacial properties between Cu–Sn alloys and diamond (111) are aimed to be investigated. The stable three‐layer slab models are established based on density‐functional theory (DFT). The interface energy, electronic density, electronic localization function (ELF), and density of state (DOS) are calculated and analyzed. It is shown that Cu6Sn5 is a critical intermetallic compound to affect interfacial properties. The degree of hybridization of the Cu6Sn5 (100)/diamond (111) model is the strongest among all models, which leads to lower interface energy and better wettability. Herein, theoretical guidance for fabricating Cu‐based diamond‐grinding wheels by adjusting the sintering temperature and formula of the Cu‐based binder to achieve the proper interface strength are provided.

show abstract

Improving the wettability of Ag/ZrB2 system by Ti, Zr and Hf addition: An insight from first-principle calculations

Cited by 37 publications

References 46 publications

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Enhancing Wettability of Cu3P/Cu Systems through Doping with Si, Sn, and Zr Elements: Insights from First Principles Analysis

Effects of Cu, Cu₃Sn, Cu₆Sn₅ on Interfacial Properties between Cu–Sn Alloys and Diamond

Contact Info

Product

Resources

About

Improving the wettability of Ag/ZrB2 system by Ti, Zr and Hf addition: An insight from first-principle calculations

Cited by 37 publications

References 46 publications

Interface Alloying Design to Improve the Dispersion of TiB2 Nanoparticles in Al Composites: A First-Principles Study

Interface Alloying Design to Improve the Dispersion of TiB2 Nanoparticles in Al Composites: A First-Principles Study

Enhancing Wettability of Cu3P/Cu Systems through Doping with Si, Sn, and Zr Elements: Insights from First Principles Analysis

Effects of Cu, Cu3Sn, Cu6Sn5 on Interfacial Properties between Cu–Sn Alloys and Diamond

Contact Info

Product

Resources

About

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Interface Alloying Design to Improve the Dispersion of TiB₂ Nanoparticles in Al Composites: A First-Principles Study

Effects of Cu, Cu₃Sn, Cu₆Sn₅ on Interfacial Properties between Cu–Sn Alloys and Diamond