1. Predicting the propensity for thermally activated β events in metallic glasses via interpretable machine learning
- Author
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Alexander V. Shapeev, Evgeny V. Podryabinkin, Jun Ding, Evan Ma, Qi Wang, and Longfei Zhang
- Subjects
Materials science ,Static structure ,Machine learning ,computer.software_genre ,01 natural sciences ,Potential energy landscape ,03 medical and health sciences ,QA76.75-76.765 ,0103 physical sciences ,General Materials Science ,Shear matrix ,Computer software ,010306 general physics ,Materials of engineering and construction. Mechanics of materials ,030304 developmental biology ,0303 health sciences ,Amorphous metal ,business.industry ,Limiting ,Computer Science Applications ,Shear (sheet metal) ,Stress field ,Mechanics of Materials ,Modeling and Simulation ,TA401-492 ,Artificial intelligence ,Focus (optics) ,business ,computer - Abstract
The elementary excitations in metallic glasses (MGs), i.e., β processes that involve hopping between nearby sub-basins, underlie many unusual properties of the amorphous alloys. A high-efficacy prediction of the propensity for those activated processes from solely the atomic positions, however, has remained a daunting challenge. Recently, employing well-designed site environment descriptors and machine learning (ML), notable progress has been made in predicting the propensity for stress-activated β processes (i.e., shear transformations) from the static structure. However, the complex tensorial stress field and direction-dependent activation could induce non-trivial noises in the data, limiting the accuracy of the structure-property mapping learned. Here, we focus on the thermally activated elementary excitations and generate high-quality data in several Cu-Zr MGs, allowing quantitative mapping of the potential energy landscape. After fingerprinting the atomic environment with short- and medium-range interstice distribution, ML can identify the atoms with strong resistance or high compliance to thermal activation, at a high accuracy over ML models for stress-driven activation events. Interestingly, a quantitative “between-task” transferring test reveals that our learnt model can also generalize to predict the propensity of shear transformation. Our dataset is potentially useful for benchmarking future ML models on structure-property relationships in MGs.
- Published
- 2020