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Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
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DOI：10.1002/adma.201902765.png)
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摘要
En 中文
Atomic-scale modeling and understanding of materials have made remarkable progress, but they are still fundamentally limited by the large computational cost of explicit electronic-structure methods such as density-functional theory. This Progress Report shows how machine learning (ML) is currently enabling a new degree of realism in materials modeling: by learning electronic-structure data, ML-based interatomic potentials give access to atomistic simulations that reach similar accuracy levels but are orders of magnitude faster. A brief introduction to the new tools is given, and then, applications to some select problems in materials science are highlighted: phase-change materials for memory devices; nanoparticle catalysts; and carbon-based electrodes for chemical sensing, supercapacitors, and batteries. It is hoped that the present work will inspire the development and wider use of ML-based interatomic potentials in diverse areas of materials research.
Keyword:
amorphous solids
atomistic modeling
big data
force fields
molecular dynamics
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期刊
IF:
26.8
论文数:
3.5W
被引数:
46.0W
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