Details
| Original language | English |
|---|---|
| Pages (from-to) | 02LT02 |
| Journal | Journal of Physics: Materials |
| Volume | 3 |
| Issue number | 2 |
| Publication status | Published - 9 Apr 2020 |
Abstract
It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, while most of the available interatomic potentials estimate the structural and elastic constants with high accuracy, when employed to predict the lattice thermal conductivity they however lead to a variation of predictions by one order of magnitude. Here we present our results on using machine-learning interatomic potentials (MLIPs) passively fitted to computationally inexpensive ab-initio molecular dynamics trajectories without any tuning or optimizing of hyperparameters. These first-attempt potentials could reproduce the phononic properties of different two-dimensional (2D) materials obtained using density functional theory (DFT) simulations. To illustrate the efficiency of the trained MLIPs, we consider polyaniline C 3N nanosheets. C 3N monolayer was selected because the classical MD and different first-principles results contradict each other, resulting in a scientific dilemma. It is shown that the predicted thermal conductivity of 418 ± 20 W mK − 1 for C 3N monolayer by the non-equilibrium MD simulations on the basis of a first-attempt MLIP evidences an improved accuracy when compared with the commonly employed MD models. Moreover, MLIP-based prediction can be considered as a solution to the debated reports in the literature. This study highlights that passively fitted MLIPs can be effectively employed as versatile and efficient tools to obtain accurate estimations of thermal conductivities of complex materials using classical MD simulations. In response to remarkable growth of 2D materials family, the devised modeling methodology could play a fundamental role to predict the thermal conductivity.
Keywords
- Density functional theory simulations, Machine learning, Molecular dynamics, Thermal conductivity, Two-dimensional polyaniline C3N monolayer
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Materials Science(all)
- General Materials Science
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In: Journal of Physics: Materials, Vol. 3, No. 2, 09.04.2020, p. 02LT02.
Research output: Contribution to journal › Article › Research
}
TY - JOUR
T1 - Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials
AU - Mortazavi, Bohayra
AU - Podryabinkin, Evgeny V.
AU - Novikov, Ivan S
AU - Roche, Stephan
AU - Rabczuk, Timon
AU - Zhuang, Xiaoying
AU - Shapeev, Alexander V.
N1 - Publisher Copyright: © 2020 The Author(s). Published by IOP Publishing Ltd.
PY - 2020/4/9
Y1 - 2020/4/9
N2 - It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, while most of the available interatomic potentials estimate the structural and elastic constants with high accuracy, when employed to predict the lattice thermal conductivity they however lead to a variation of predictions by one order of magnitude. Here we present our results on using machine-learning interatomic potentials (MLIPs) passively fitted to computationally inexpensive ab-initio molecular dynamics trajectories without any tuning or optimizing of hyperparameters. These first-attempt potentials could reproduce the phononic properties of different two-dimensional (2D) materials obtained using density functional theory (DFT) simulations. To illustrate the efficiency of the trained MLIPs, we consider polyaniline C 3N nanosheets. C 3N monolayer was selected because the classical MD and different first-principles results contradict each other, resulting in a scientific dilemma. It is shown that the predicted thermal conductivity of 418 ± 20 W mK − 1 for C 3N monolayer by the non-equilibrium MD simulations on the basis of a first-attempt MLIP evidences an improved accuracy when compared with the commonly employed MD models. Moreover, MLIP-based prediction can be considered as a solution to the debated reports in the literature. This study highlights that passively fitted MLIPs can be effectively employed as versatile and efficient tools to obtain accurate estimations of thermal conductivities of complex materials using classical MD simulations. In response to remarkable growth of 2D materials family, the devised modeling methodology could play a fundamental role to predict the thermal conductivity.
AB - It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, while most of the available interatomic potentials estimate the structural and elastic constants with high accuracy, when employed to predict the lattice thermal conductivity they however lead to a variation of predictions by one order of magnitude. Here we present our results on using machine-learning interatomic potentials (MLIPs) passively fitted to computationally inexpensive ab-initio molecular dynamics trajectories without any tuning or optimizing of hyperparameters. These first-attempt potentials could reproduce the phononic properties of different two-dimensional (2D) materials obtained using density functional theory (DFT) simulations. To illustrate the efficiency of the trained MLIPs, we consider polyaniline C 3N nanosheets. C 3N monolayer was selected because the classical MD and different first-principles results contradict each other, resulting in a scientific dilemma. It is shown that the predicted thermal conductivity of 418 ± 20 W mK − 1 for C 3N monolayer by the non-equilibrium MD simulations on the basis of a first-attempt MLIP evidences an improved accuracy when compared with the commonly employed MD models. Moreover, MLIP-based prediction can be considered as a solution to the debated reports in the literature. This study highlights that passively fitted MLIPs can be effectively employed as versatile and efficient tools to obtain accurate estimations of thermal conductivities of complex materials using classical MD simulations. In response to remarkable growth of 2D materials family, the devised modeling methodology could play a fundamental role to predict the thermal conductivity.
KW - Density functional theory simulations
KW - Machine learning
KW - Molecular dynamics
KW - Thermal conductivity
KW - Two-dimensional polyaniline C3N monolayer
UR - http://www.scopus.com/inward/record.url?scp=85097455821&partnerID=8YFLogxK
U2 - 10.1088/2515-7639/ab7cbb
DO - 10.1088/2515-7639/ab7cbb
M3 - Article
VL - 3
SP - 02LT02
JO - Journal of Physics: Materials
JF - Journal of Physics: Materials
IS - 2
ER -