Details
| Original language | English |
|---|---|
| Pages (from-to) | 1956-1968 |
| Number of pages | 13 |
| Journal | Materials Horizons |
| Volume | 10 |
| Issue number | 6 |
| Publication status | Published - 4 Apr 2023 |
Abstract
Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a growing interest has been developed in the replacement of empirical interatomic potentials (EIPs) with MLIPs, in order to conduct more accurate and reliable molecular dynamics calculations. As an exciting novel progress, in the last couple of years the applications of MLIPs have been extended towards the analysis of mechanical and failure responses, providing novel opportunities not heretofore efficiently achievable, neither by EIPs nor by density functional theory (DFT) calculations. In this minireview, we first briefly discuss the basic concepts of MLIPs and outline popular strategies for developing a MLIP. Next, by considering several examples of recent studies, the robustness of MLIPs in the analysis of the mechanical properties will be highlighted, and their advantages over EIP and DFT methods will be emphasized. MLIPs furthermore offer astonishing capabilities to combine the robustness of the DFT method with continuum mechanics, enabling the first-principles multiscale modeling of mechanical properties of nanostructures at the continuum level. Last but not least, the common challenges of MLIP-based molecular dynamics simulations of mechanical properties are outlined and suggestions for future investigations are proposed.
ASJC Scopus subject areas
- Materials Science(all)
- Engineering(all)
- Mechanics of Materials
- Chemical Engineering(all)
- Process Chemistry and Technology
- Engineering(all)
- Electrical and Electronic Engineering
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In: Materials Horizons, Vol. 10, No. 6, 04.04.2023, p. 1956-1968.
Research output: Contribution to journal › Review article › Research › peer review
}
TY - JOUR
T1 - Atomistic modeling of the mechanical properties
T2 - the rise of machine learning interatomic potentials
AU - Mortazavi, Bohayra
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
AU - Shapeev, Alexander V.
N1 - Funding Information: B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B. M. is moreover thankful to Dr Chernenko for the support of this study. A. V. S. is supported by the Russian Science Foundation (Grant No. 18-13-00479, https://rscf.ru/project/18-13-00479/ ).
PY - 2023/4/4
Y1 - 2023/4/4
N2 - Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a growing interest has been developed in the replacement of empirical interatomic potentials (EIPs) with MLIPs, in order to conduct more accurate and reliable molecular dynamics calculations. As an exciting novel progress, in the last couple of years the applications of MLIPs have been extended towards the analysis of mechanical and failure responses, providing novel opportunities not heretofore efficiently achievable, neither by EIPs nor by density functional theory (DFT) calculations. In this minireview, we first briefly discuss the basic concepts of MLIPs and outline popular strategies for developing a MLIP. Next, by considering several examples of recent studies, the robustness of MLIPs in the analysis of the mechanical properties will be highlighted, and their advantages over EIP and DFT methods will be emphasized. MLIPs furthermore offer astonishing capabilities to combine the robustness of the DFT method with continuum mechanics, enabling the first-principles multiscale modeling of mechanical properties of nanostructures at the continuum level. Last but not least, the common challenges of MLIP-based molecular dynamics simulations of mechanical properties are outlined and suggestions for future investigations are proposed.
AB - Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a growing interest has been developed in the replacement of empirical interatomic potentials (EIPs) with MLIPs, in order to conduct more accurate and reliable molecular dynamics calculations. As an exciting novel progress, in the last couple of years the applications of MLIPs have been extended towards the analysis of mechanical and failure responses, providing novel opportunities not heretofore efficiently achievable, neither by EIPs nor by density functional theory (DFT) calculations. In this minireview, we first briefly discuss the basic concepts of MLIPs and outline popular strategies for developing a MLIP. Next, by considering several examples of recent studies, the robustness of MLIPs in the analysis of the mechanical properties will be highlighted, and their advantages over EIP and DFT methods will be emphasized. MLIPs furthermore offer astonishing capabilities to combine the robustness of the DFT method with continuum mechanics, enabling the first-principles multiscale modeling of mechanical properties of nanostructures at the continuum level. Last but not least, the common challenges of MLIP-based molecular dynamics simulations of mechanical properties are outlined and suggestions for future investigations are proposed.
UR - http://www.scopus.com/inward/record.url?scp=85152099336&partnerID=8YFLogxK
U2 - 10.1039/d3mh00125c
DO - 10.1039/d3mh00125c
M3 - Review article
AN - SCOPUS:85152099336
VL - 10
SP - 1956
EP - 1968
JO - Materials Horizons
JF - Materials Horizons
SN - 2051-6347
IS - 6
ER -