Strengthening mechanism of Si, V and Ti atoms to the Ag/AlN interface: a study from first-principles calculations
文献信息
Wenshan Bian, Runlin Li, Haitao Xue, Xiaoming Zhang
Active elements play key roles in improving the interfacial bonding between Ag-based fillers and AlN ceramics. An understanding of the influence mechanism of active elements to interfacial adhesion can help us optimize the composition of active filler metals. In this paper, Ag(111)/AlN(0001) interfaces with different terminations and stacking sequences were constructed first. The N-terminated A-site interface was found to have the largest work of adhesion (Wad). Then, the effects of Si, Ti and V dopants on the Ag/AlN interfacial bonding were investigated via first-principles calculations. The results reveal that the Ti and V dopants can increase the values of Wad significantly. Electronic structure analysis reveals that the Si–N, Ti–N and V–N bonds formed at the interface are mainly ionic, and with some composition of covalent. Ti and V atoms can form strong bonds with not only the AlN slab, but also the neighboring Ag layers. It can be concluded that Ag–Ti and Ag–V active fillers are more suited to braze AlN. Ti–N and V–N compounds formed at the interface can greatly improve the interfacial bonding strength.
期刊推荐

New Journal of Chemistry

Current Opinion in Solid State & Materials Science

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Chemical Communications

Russian Journal of Bioorganic Chemistry

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Crystallography Reports

Chemistry Education Research and Practice

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Current Opinion in Colloid & Interface Science
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




