Improving the adhesion properties of cement/epoxy interface using graphene-based nanomaterials: Insights from molecular dynamics simulation

AA Bahraq, MA Al-Osta, IB Obot, OSB Al-Amoudi… - Cement and Concrete …, 2022 - Elsevier
The cement/epoxy interface is a critical component in a repair system. Normally, the
adhesion properties of the epoxy coating are negatively affected by the presence of moisture …

[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

X Zhang, P Zheng, Y Ma, Y Jiang, H Li - Materials & Design, 2022 - Elsevier
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …

Nitrogen effects on structure, mechanical and thermal fracture properties of CrN films

Y He, K Gao, H Yang, X Pang, AA Volinsky - Ceramics International, 2021 - Elsevier
In this research, reactive pulsed dc magnetron sputtering with different Ar/N 2 gas flow ratios
was used to deposit CrN films with three growth structures on Si substrates. The phase …

Low temperature oxidation of amorphous silicon nanoparticles

F Xu, B Wagner, P Ghildiyal, L Mangolini… - Physical Review …, 2023 - APS
The oxide layer is important for the processing and applications of silicon nanoparticles as it
provides chemical stability to the material. Herein, the thermal oxidation of sub-10-nm …

Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity-Enhancing Effect of N-Layer (N = 1, 2, 3) Cyclo[18]carbon

P Zheng, L Zhang, X Zhang, Y Ma, Y Jiang, H Li - ACS nano, 2022 - ACS Publications
Cyclo [18] carbon (C18) is an captivating allotrope of carbon synthesized recently, which has
drawn the attention among scientists. There are still few studies on the dynamic behaviors of …

Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies

R Maji, E Luppi, N Capron, E Degoli - Acta Materialia, 2021 - Elsevier
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells.
During crystal growth and device fabrication, silicon solar cells contain grain boundaries …

Atomistic modeling of oxide-carbide growth on FeCr alloy surface in high-temperature CO2

J Qi, G Sheng, C Liu, Y Wang, H Xu, P Lu, X Peng - Corrosion Science, 2022 - Elsevier
This study investigates the atomistic mechanism of oxide-carbide growth on FeCr alloy
surface. Simulation results demonstrate that Cr atoms segregate outward and form chain …

A ReaxFF molecular dynamics study of the micro-dynamic oxidation behavior of Ni-Al alloys

D Qu, C Lei, M Zheng, W Chen, D Luo, B Yi… - Materials Today …, 2024 - Elsevier
Revealing the oxide-formation process at the atomic scale is challenging but extremely
important for explaining the oxidation mechanism of an alloy. In this study, the microscopic …

Structural transformation from low-coordinated oxides to high-coordinated oxides during the oxidation of Cu nanoparticles

Y Ma, X Zhang, P Zheng, E Ni, Y Wang… - The Journal of …, 2021 - ACS Publications
Comprehensively understanding the oxidation mechanism of copper nanoparticles (NPs) is
valuable to the corrosion protection of metals and controllable preparation of Cu oxide …

Effect of interface on oxidation behavior and tribological properties of CrAlN/SiNx multilayer films

Y He, X Wang, T Guo, K Gao, X Pang - Ceramics International, 2023 - Elsevier
The oxidation resistance and tribological behavior of CrAlN/SiN x multilayer films with
different interface structures were investigated. The multilayer film exhibited better oxidation …