Strengthening mechanism of Si, V and Ti atoms to the Ag/AlN interface: a study from first-principles calculations
文献情報
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.
おすすめジャーナル
関連文献
A theoretical study of the reactions of parent and substituted Criegee intermediates with water and the water dimer
Andrew B. Ryzhkov, Parisa A. Ariya
DOI: 10.1039/B408414D
Zinc oxide heterostructures: advances in devices from self-powered photodetectors to self-charging supercapacitors
Sukanta Nandi, Sumana Kumar, Abha Misra
DOI: 10.1039/D1MA00670C
A gene-activating skin substitute comprising PLLA/POSS nanofibers and plasmid DNA encoding ANG and bFGF promotes in vivo revascularization and epidermalization
Dongwei Wu, Jianwang Tan, Zhibin Liu
DOI: 10.1039/C8TB02006J
Design of equidistant and revert type precipitation patterns in reaction–diffusion systems
Ferenc Molnár Jr
DOI: 10.1039/B715775D
Endothelial mimetic multifunctional surfaces fabricated via polydopamine mediated copper immobilization
Xin Li, Fangyu Shen, Kebing Wang, Shuang Lin, Lei Zhou, Si Chen, Jin Wang, Nan Huang
DOI: 10.1039/C8TB01976B
Common processes drive the thermochemical pretreatment of lignocellulosic biomass
Marcus Foston, Yoshiharu Nishiyama, B. Leif Hanson, Shane Harton, William T. Heller, Barbara R. Evans, S. Gnanakaran, Arthur J. Ragauskas, Brian H. Davison
DOI: 10.1039/C3GC41962B
Block copolymers based on 2-methyl- and 2-phenyl-oxazoline by metallocene-mediated cationic ring-opening polymerization: synthesis and characterization
Maria-Evgenia Kourti, Eirini Fega, Marinos Pitsikalis
DOI: 10.1039/C6PY00405A
Superparamagnetic γ-Fe2O3 nanoparticles as an easily recoverable catalyst for the chemical recycling of PET
Leian Bartolome, Muhammad Imran, Kyoung G. Lee, Arvin Sangalang, Jeong Keun Ahn, Do Hyun Kim
DOI: 10.1039/C3GC41834K
Iodine-catalyzed efficient 2-arylsulfanylphenol formation from thiols and cyclohexanones
Pengcheng Jiang, Shanping Chen, Hongrui Qi, Guo-Jun Deng
DOI: 10.1039/C3GC41671B
こちらもおすすめ
6- bromo-1-cyclopropyl-1H-benzimidazoleの市場動向や研究トレンドはどうですか?
6- bromo-1-cyclopropyl-1H-benzimidazoleは、抗炎症、抗ウイルス作用を持つことが報告されており、新薬開発の研究対象として注目...
環氧プロpanol-d5を取り扱う際の実験室安全事項は何ですか?
取り扱う際には、防護眼鏡と手袋を使用し、ドラフトチャンバー内で操作することを推奨します。漏洩時には適切な手順で処理し、安全データシートを常に参照してください。
2,2’-ジメチル-3,3’-ビピリジンはどのように合成されますか?
2,2’-ジメチル-3,3’-ビピリジンは、ピリジンと2-メチルアクリルアミドを有機合成反応で合成します。この反応では、ピリジンと2-メチルアクリルアミドを含有...
6-甲基ピリジン-2-ボリック酸の主な用途は何ですか?
6-甲基ピリジン-2-ボリック酸は、合成化学、医薬品合成、以及研究用途などに広く使用され、特に組換えDNA技術や分子生物学の研究において重要な役割を果たします。
(R)-3-(1-甲基-2-氧環己基)プロpano酸メチルは安全ですか?
(R)-3-(1-甲基-2-氧環己基)プロpano酸メチルは一定の安全性がありますが、直接的な皮膚接触や吸入は避けるべきです。使用する際は適切な個々の安全データ...
ketorolacはどのように保存すればよいですか?
ketorolacは、密封して遮光容器に保管し、直射日光や高温を避けて保存してください。温度は常温で保存し、湿度をなるべく低く保つことが推奨されます。
L-2,3-二氨基丙酸二盐酸盐を取り扱う際の実験室安全事項は何ですか?
L-2,3-二氨基丙酸二盐酸盐は腐食性が強く、皮膚や粘膜に刺激を与える可能性があります。取り扱う際は、防塵マスク、ゴーグル、手袋を使用し、適切な排気設備を使用し...
2-(4-溴ピリジン-2-基)乙腈の物理化学的性質は何ですか?
2-(4-溴ピリジン-2-基)乙腈のCAS番号は312325-73-8です。主に結晶形態で存在し、分子量は159.01 g/molです。この化合物は水に溶けやす...
3-フローロ-[1,1-ベンジレン]-3,4-ジカルボン酸を取り扱う際の実験室安全事項は何ですか?
この化合物は毒性は低いですが、直接的な接触や吸入に注意が必要です。PPE(個人防護具)を着用し、ドラフトチャンバーを使用して操作することを推奨します。また、漏洩...
3-(1-氧代-1,3-二氢-2H-2-异吲哚)丙酸の主な用途は何ですか?
3-(1-氧代-1,3-二氢-2H-2-异吲哚)丙酸は、薬理学研究や医薬品製造において広く用いられる化合物です。また、工業的な用途でも一部の化学反応の触媒や助剤...
掲載誌
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.












![6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine structure 6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine structure](https://static.chemtradehub.com/structs/120/1203499-17-5-b4d1.webp)

