We propose a hybrid scheme that smoothly interpolates the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a deep learning potential energy model. The resulting deep potential-ZBL model can not only provide overall good performance on the predictions of near-equilibrium material properties but also capture the right physics when atoms are extremely close to each other, an event that frequently happens in computational simulations of irradiation damage events. We applied this scheme to the simulation of the irradiation damage processes in the face-centered-cubic aluminum system and found better descriptions in terms of the defect formation energy, evolution of collision cascades, displacement threshold energy, and residual point defects than the widely adopted ZBL modified embedded atom method potentials and their variants. Our work provides a reliable and feasible scheme to accurately simulate the irradiation damage processes and opens up extra opportunities to solve the predicament of lacking accurate potentials for enormous recently discovered materials in the irradiation effect field.
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17 June 2019
Research Article|
June 17 2019
Deep learning inter-atomic potential model for accurate irradiation damage simulations Available to Purchase
Hao Wang
;
Hao Wang
a)
1
State Key Laboratory of Nuclear Physics and Technology, School of Physics, CAPT, HEDPS, and IFSA Collaborative Innovation Center of MoE College of Engineering, Peking University
, Beijing 100871, People's Republic of China
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Xun Guo
;
Xun Guo
a)
1
State Key Laboratory of Nuclear Physics and Technology, School of Physics, CAPT, HEDPS, and IFSA Collaborative Innovation Center of MoE College of Engineering, Peking University
, Beijing 100871, People's Republic of China
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Linfeng Zhang
;
Linfeng Zhang
2
Program in Applied and Computational Mathematics, Princeton University
, Princeton, New Jersey 08544, USA
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Han Wang
;
Han Wang
b)
3
Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, Beijing 100871, People's Republic of China
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Jianming Xue
Jianming Xue
c)
1
State Key Laboratory of Nuclear Physics and Technology, School of Physics, CAPT, HEDPS, and IFSA Collaborative Innovation Center of MoE College of Engineering, Peking University
, Beijing 100871, People's Republic of China
Search for other works by this author on:
Hao Wang
1,a)
Xun Guo
1,a)
Linfeng Zhang
2
Han Wang
3,b)
Jianming Xue
1,c)
1
State Key Laboratory of Nuclear Physics and Technology, School of Physics, CAPT, HEDPS, and IFSA Collaborative Innovation Center of MoE College of Engineering, Peking University
, Beijing 100871, People's Republic of China
2
Program in Applied and Computational Mathematics, Princeton University
, Princeton, New Jersey 08544, USA
3
Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics
, Beijing 100871, People's Republic of China
a)
Contributions: H. Wang and X. Guo contributed equally to this work.
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
Appl. Phys. Lett. 114, 244101 (2019)
Article history
Received:
March 31 2019
Accepted:
May 29 2019
Citation
Hao Wang, Xun Guo, Linfeng Zhang, Han Wang, Jianming Xue; Deep learning inter-atomic potential model for accurate irradiation damage simulations. Appl. Phys. Lett. 17 June 2019; 114 (24): 244101. https://doi.org/10.1063/1.5098061
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