UM  > INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Residential Collegefalse
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 PublicationACS Applied Materials & Interfaces
ISSN1944-8244
Volume16Issue: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.

KeywordGraph Neural Networks (Gnns) Interface Diffusion Material Properties Prediction Atomic Structure Modeling Semiconductor Interfaces
DOI10.1021/acsami.4c10240
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:001315888100001
PublisherAMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036
Scopus ID2-s2.0-85204430686
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorLi, Hai Feng
AffiliationInstitute of Applied Physics and Materials Engineering, University of Macau, Taipa, Avenida da Universidade, 999078, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhao, Zirui]'s Articles
[Li, Hai Feng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhao, Zirui]'s Articles
[Li, Hai Feng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhao, Zirui]'s Articles
[Li, Hai Feng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.