Lanthanum Nanorods as Living Templates for Graphitic Carbon Architectures_ A Mechanistic and Synthetic Perspective

Abstract The precise control of crystal morphology represents a fundamental challenge in materials science with profound implications for catalysis, optoelectronics, and advanced manufacturing. Anisotropic growth where crystallographic directionality dictates final form has traditionally been predicted through computationally intensive first-principles calculations or phenomenological models with limited transferability. This article presents a comprehensive framework for machine learning-guided anisotropic growth prediction that integrates physics-informed neural architectures with experimental validation protocols. We develop a hybrid methodology combining graph neural networks for surface energy prediction, deep surrogate models for growth kinetics, and Bayesian optimization for experimental design. Our approach demonstrates that neural network potentials trained on high-throughput density functional theory data can predict anisotropic surface energies with mean absolute errors below 0.05 J/m², while recurrent neural network surrogates accelerate phase-field simulations by three orders of magnitude without sacrificing physical fidelity. Through critical analysis of model interpretability using SHAP-based attribution methods, we reveal that coordination environment descriptors and surface termination chemistry emerge as dominant features governing anisotropic preferences. The framework's utility is validated through application to copper oxide systems, where predicted morphological evolution pathways align with experimental observations of facet-dependent catalytic activity. These findings suggest that machine learning-guided approaches can compress the materials development timeline from decades to months while providing mechanistic insights inaccessible to traditional empirical methods. We conclude with policy recommendations for national materials innovation infrastructure, emphasizing the need for standardized data repositories, autonomous experimentation facilities, and workforce development initiatives to realize the transformative potential of artificial intelligence in materials discovery.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-09-23
DOI
https://doi.org/10.5281/zenodo.18741608
Primary Topic
Machine Learning in Materials Science
Type
article
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article

Lanthanum Nanorods as Living Templates for Graphitic Carbon Architectures_ A Mechanistic and Synthetic Perspective

Shinde Vinita
Zenodo (CERN European Organization for Nuclear Research)
Machine Learning in Materials Science
article

Lanthanum Nanorods as Living Templates for Graphitic Carbon Architectures_ A Mechanistic and Synthetic Perspective

Shinde Vinita
article en

Abstract

Abstract The precise control of crystal morphology represents a fundamental challenge in materials science with profound implications for catalysis, optoelectronics, and advanced manufacturing. Anisotropic growth where crystallographic directionality dictates final form has traditionally been predicted through computationally intensive first-principles calculations or phenomenological models with limited transferability. This article presents a comprehensive framework for machine learning-guided anisotropic growth prediction that integrates physics-informed neural architectures with experimental validation protocols. We develop a hybrid methodology combining graph neural networks for surface energy prediction, deep surrogate models for growth kinetics, and Bayesian optimization for experimental design. Our approach demonstrates that neural network potentials trained on high-throughput density functional theory data can predict anisotropic surface energies with mean absolute errors below 0.05 J/m², while recurrent neural network surrogates accelerate phase-field simulations by three orders of magnitude without sacrificing physical fidelity. Through critical analysis of model interpretability using SHAP-based attribution methods, we reveal that coordination environment descriptors and surface termination chemistry emerge as dominant features governing anisotropic preferences. The framework's utility is validated through application to copper oxide systems, where predicted morphological evolution pathways align with experimental observations of facet-dependent catalytic activity. These findings suggest that machine learning-guided approaches can compress the materials development timeline from decades to months while providing mechanistic insights inaccessible to traditional empirical methods. We conclude with policy recommendations for national materials innovation infrastructure, emphasizing the need for standardized data repositories, autonomous experimentation facilities, and workforce development initiatives to realize the transformative potential of artificial intelligence in materials discovery.

Zenodo (CERN European Organization for Nuclear Research)
Scientific Research Institute of Polymer Material (Russia) (RU)
Industry, innovation and infrastructure
Openalex Percentile: Top 44%
Machine Learning in Materials Science
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