Residential College | false |
Status | 已發表Published |
Investigating Material Interface Diffusion Phenomena through Graph Neural Networks in Applied Materials | |
Zhao, Zirui; Li, Hai Feng | |
2024-09-18 | |
Source Publication | ACS Applied Materials & Interfaces |
ISSN | 1944-8244 |
Volume | 16Issue:39Pages:53153-53162 |
Abstract | Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach utilizing Graph Neural Networks (GNNs) to investigate and model material interface diffusion. We begin by collecting experimental and simulated data on diffusion coefficients, concentration gradients, and other relevant parameters from diverse material systems. The data are preprocessed, and key features influencing interface diffusion are extracted. Subsequently, we construct a GNN model tailored to the diffusion problem, with a graph representation capturing the atomic structure of materials. The model architecture includes multiple graph convolutional layers for feature aggregation and update, as well as optional graph attention layers to capture complex relationships between atoms. We train and validate the GNN model using the preprocessed data, achieving accurate predictions of diffusion coefficients, diffusion rates, concentration profiles, and potential diffusion pathways. Our approach offers insights into the underlying mechanisms of interface diffusion and provides a valuable tool for optimizing material design and engineering. Additionally, our method offers possible strategies to solve the longstanding problems related to materials interface diffusion. |
Keyword | Graph Neural Networks (Gnns) Interface Diffusion Material Properties Prediction Atomic Structure Modeling Semiconductor Interfaces |
DOI | 10.1021/acsami.4c10240 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Science & Technology - Other Topics ; Materials Science |
WOS Subject | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
WOS ID | WOS:001315888100001 |
Publisher | AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 |
Scopus ID | 2-s2.0-85204430686 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Li, Hai Feng |
Affiliation | Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Avenida da Universidade, 999078, Macao |
First Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Recommended Citation GB/T 7714 | Zhao, Zirui,Li, Hai Feng. Investigating Material Interface Diffusion Phenomena through Graph Neural Networks in Applied Materials[J]. ACS Applied Materials & Interfaces, 2024, 16(39), 53153-53162. |
APA | Zhao, Zirui., & Li, Hai Feng (2024). Investigating Material Interface Diffusion Phenomena through Graph Neural Networks in Applied Materials. ACS Applied Materials & Interfaces, 16(39), 53153-53162. |
MLA | Zhao, Zirui,et al."Investigating Material Interface Diffusion Phenomena through Graph Neural Networks in Applied Materials".ACS Applied Materials & Interfaces 16.39(2024):53153-53162. |
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