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Machine learning-based discovery of molecules, crystals, and composites: A perspective review
이상원,변하은,천무진,김지한,이재형 한국화학공학회 2021 Korean Journal of Chemical Engineering Vol.38 No.10
Machine learning based approaches to material discovery are reviewed with the aim of providing a perspective on the current state of the art and its potential. Various models used to represent molecules and crystals are introduced and such representations can be used within the neural networks to generate materials that satisfy specified physical features and properties. For problems where large database for structure-property map cannot be created, the active learning approaches based on Bayesian optimization to maximize the efficiency of a search are reviewed. Successful applications of these machine learning based material discovery approaches are beginning to appear and some of the notable ones are reviewed.
민성기,장인천,김무진,김경보 한국진공학회 2024 Applied Science and Convergence Technology Vol.33 No.2
Zn–Ni alloy plating, has been adopted as a plating technology to address the drawbacks of pure Zn plating while increasing the corrosion resistance. This study conducted Zn–Ni alloy electrodeposition using a zincate bath by varying the Zn/Ni molar ratios and process conditions. The Ni content in the alloy layer was analyzed using energy-dispersive X-ray analysis to investigate the changes in the eutectoid ratio. Additionally, a trivalent chromate solution was prepared as a post-treatment technique to assess the changes in the corrosion resistance over different treatment durations. Furthermore, an electrochemical behavior analysis was conducted using the Tafel technique, measuring parameters, such as corrosion potential (Ecorr) and corrosion current densities (icorr) in a 3.5 wt% NaCl solution. The corrosion rate measured in mils penetration per year was calculated by data fitting. Scanning electron microscopy analysis was used to examine the surface morphology of the electrodeposited Zn–Ni alloy. The crystal structure of the electrodeposited layer was characterized using X-ray diffraction. The analysis results confirmed the formation of a single γ−Ni5Zn21 phase, known for its outstanding corrosion resistance. A composition of 17.2 wt% Ni was achieved when the ZnO concentration was 0.10 M and the NiCl2 concentration was 0.01 M, providing optimal corrosion resistance. The Zn–Ni alloy electrodeposition layer exhibited an Ecorr of −1.0 V or lower. Following the trivalent chromate treatment, a potential increase of approximately +200 mV was observed. Furthermore, the icorr at the icorr potential, ranging from log10−2 to log10−4 A/dm2, decreased.