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Predictive modeling of critical temperatures in magnesium compounds using transfer learning
Journal of Magnesium and Alloys 2024, 12(4): 1540-1553
Published: 26 April 2024
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This study presents a transfer learning approach for discovering potential Mg-based superconductors utilizing a comprehensive target dataset. Initially, a large source dataset (Bandgap dataset) comprising approximately ~75k compounds is utilized for pretraining, followed by fine-tuning with a smaller Critical Temperature (Tc) dataset containing ~300 compounds. Comparatively, there is a significant improvement in the performance of the transfer learning model over the traditional deep learning (DL) model in predicting Tc. Subsequently, the transfer learning model is applied to predict the properties of approximately 150k compounds. Predictions are validated computationally using density functional theory (DFT) calculations based on lattice dynamics-related theory. Moreover, to demonstrate the extended predictive capability of the transfer learning model for new materials, a pool of virtual compounds derived from prototype crystal structures from the Materials Project (MP) database is generated. Tc predictions are obtained for ~3600 virtual compounds, which underwent screening for electroneutrality and thermodynamic stability. An Extra Trees-based model is trained to utilize Ehull values to obtain thermodynamically stable materials, employing a dataset containing Ehull values for approximately 150k materials for training. Materials with Ehull values exceeding 5 meV/atom were filtered out, resulting in a refined list of potential Mg-based superconductors. This study showcases the effectiveness of transfer learning in predicting superconducting properties and highlights its potential for accelerating the discovery of Mg-based materials in the field of superconductivity.

Research Article Issue
In-situ formation of MOF derived mesoporous Co3N/amorphous N-doped carbon nanocubes as an efficient electrocatalytic oxygen evolution reaction
Nano Research 2019, 12(7): 1605-1611
Published: 23 April 2019
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The suitable materials, metal nitrides, are a promising class of electrocatalyst materials for a highly efficient oxygen evolution reaction (OER) because they exhibit superior intrinsic conductivity and have higher sustainability than oxide-based materials. To our knowledge, for the first time, we report a designable synthesis of three-dimensional (3D) and mesoporous Co3N@amorphous N-doped carbon (AN-C) nanocubes (NCs) with well-controlled open-framework structures via monodispersed Co3[Co(CN)6]2 Prussian blue analogue (PBA) NC precursors using in situ nitridation and calcination processes. Co3N@AN-C NCs (2 h) demonstrate better OER activity with a remarkably low Tafel plot (69.6 mV∙dec-1), low overpotential of 280 mV at a current density of 10 mA∙cm-2. Additionally, excellent cycling stability in alkaline electrolytes was exhibited without morphological changes and voltage elevations, superior to most reported hierarchical structures of transition-metal nitride particles. The presented strategy for synergy effects of metal-organic frameworks (MOFs)-derived transition-metal nitrides-carbon hybrid nanostructures provides prospects for developing high-performance and advanced electrocatalyst materials.

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