Molecular dynamics simulations in semiconductor material processing: A comprehensive review

Y Yun, S Wu, D Wang, X Luo, J Chen, G Wang… - Measurement, 2024 - Elsevier
Molecular dynamics (MD) simulations have become a pivotal tool in the nanofabrication of
semiconductor materials, a key area of contemporary semiconductor process research. This …

[HTML][HTML] Corrosion and oxidation on iron surfaces in chloride contaminated electrolytes: Insights from ReaxFF molecular dynamic simulations

F Shen, G Liu, C Liu, Y Zhang, L Yang - Journal of Materials Research and …, 2024 - Elsevier
A reactive force field for the Fe/Cl system has been developed and the force field was
applied to analyze the corrosion process of iron (Fe) in solutions containing chloride ions …

Interfacial bonding, corrosion, and wear behavior of Zr-based amorphous (Zr41. 2Ti13. 8Cu12. 5Ni10Be22. 5) alloy coatings prepared by plasma spraying technique

W Zhang, H Wei, Z Li, Q Shan, F Zhang - Surface and Coatings Technology, 2023 - Elsevier
In this study, zirconium-based amorphous coating (Zr-AMC), a high-performance coating for
industrial equipment that could adapt to the operating conditions of the reaction kettle under …

Effects of co-pyrolysis interaction performance of cellulose and lignin on the gas products and hydrogen generation path

X Li, K Cen, J Li, C Wang, D Jia, D Chen - Industrial Crops and Products, 2024 - Elsevier
In this study, cellulose and lignin were subjected to co-pyrolysis for the production of syngas.
For the pyrolysis experiments, three influencing factors were selected using a response …

Effect of Cr3C2 distribution on the wear and corrosion properties of HVOF-sprayed WC–12Co/Cr3C2–25NiCr composite coatings

M Yang, Q **, T Huang, D Kong, P Song - Ceramics International, 2024 - Elsevier
In this study, experimental ball-milling mixed feedstock powder (BMP) and spray-drying
feedstock powder (SDP) were prepared, and the WC–12Co/Cr 3 C 2–25NiCr coatings were …

Surface and subsurface damage of laser assisted grinding CrCoNi medium-entropy alloy at atomic/nano scale

S Qin, L Zhu - Tribology International, 2024 - Elsevier
CrCoNi medium entropy alloys (MEAs) are widely used in different fields due to their
excellent mechanical properties. When superimposed on laser, machining mechanism can …

Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation

Z Yan, Y Tian, R Liu, B Liu, Y Shao, M Liu - Computational Materials …, 2024 - Elsevier
SiC is a kind of key advanced coating material used widely. The in-depth understanding of
the CVD process of preparing SiC materials at the atomic scale is beneficial for studying the …

[HTML][HTML] Effect of annealing on corrosion resistance and mechanical properties of Cr–Fe–Ni–Co–Mo–Si–B amorphous coating

Y Liang, M Yang, D Kong, T Huang, J Wang… - Journal of Materials …, 2024 - Elsevier
Abstract Cr–Fe–Ni–Co–Mo–Si–B amorphous coating was successfully prepared on 316 L
steel using atmospheric plasma spraying (APS). The effects of different annealing …

[HTML][HTML] Experimental and ReaxFF MD study on Cr10Mo steel passivation in simulated concrete pore solutions

L Zhang, G Liu, L Yang, Y Zhang - Case Studies in Construction Materials, 2024 - Elsevier
In this paper, the passivation evolution and mechanisms of a novel Cr10Mo steel in
simulated concrete pore solutions with varying pH levels (12.4, 12.9, and 13.5) are …

Preparation of Zr-based amorphous composite coatings on TA2 surface and their resistance to extreme corrosion and wear

Y **, H Wei, W Zhang, Z Li - Applied Surface Science, 2025 - Elsevier
In this paper, Zr-based amorphous coatings (Zr-coating) were prepared on TA2 substrate by
plasma spraying technique. By employing a combination of coating tensile testing …