Conference on Artificial Intelligence in Materials Science and Engineering - AI MSE 2023
Poster
Shape-memory ceramics: Machine learning potential for Zr1-xCexO2 with experimental-level accuracy
JZ

Dr. Jinyu Zhang

Université Claude-Bernard Lyon 1

Zhang, J.-Y. (Speaker)¹; Huynh, G.¹; Albaret, T.¹; Dai, F.-Z.²; Rodney, D.¹
¹University Claude Bernard Lyon 1, Villeurbanne (France); ²Artificial Intelligence for Science Institute, Beijing (China)

Zirconia ceramics are unique in their transformation-induced plasticity (TRIP), allowing plastic strains of up to 10%, along with unique shape memory and superelastic properties. However, the current lack of interatomic potentials for doped ZrO2 ceramics, which can accurately capture phase transitions and deformation mechanisms, limits our atomic-level comprehension of the TRIP effect in these ceramics. In our research, we introduce a transfer learning-based deep neural network interatomic potential (DP-Zr1-xCexO2) that attains an accuracy on par with hybrid metaGGA DFT calculations. This potential successfully predicts phase transitions in both pure ZrO2 and ZrO2-CeO2 ceramics with quantitative agreement with experiments. Leveraging this potential, we conduct large-scale MD simulations to explore the plasticity, shape memory and superelastic characteristics of ZrO2 ceramics under complex loading conditions.

Abstract

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Poster

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