Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential

2021 ◽  
Vol 5 (8) ◽  
Author(s):  
Christopher M. Andolina ◽  
Jacob G. Wright ◽  
Nishith Das ◽  
Wissam A. Saidi
2020 ◽  
Vol 58 (6) ◽  
pp. 413-422
Author(s):  
Jinyeong Yu ◽  
Myoungjae Lee ◽  
Young Hoon Moon ◽  
Yoojeong Noh ◽  
Taekyung Lee

Electropulse-induced heating has attracted attention due to its high energy efficiency. However, the process gives rise to a nonlinear temperature variation, which is difficult to predict using a traditional physics model. As an alternative, this study employed machine-learning technology to predict such temperature variation for the first time. Mg alloy was exposed to a single electropulse with a variety of pulse magnitudes and durations for this purpose. Nine machine-learning models were established from algorithms from artificial neural network (ANN), deep neural network (DNN), and extreme gradient boosting (XGBoost). The ANN models showed an insufficient predicting capability with respect to the region of peak temperature, where temperature varied most significantly. The DNN models were built by increasing model complexity, enhancing architectures, and tuning hyperparameters. They exhibited a remarkable improvement in predicting capability at the heating-cooling boundary as well as overall estimation. As a result, the DNN-2 model in this group showed the best prediction of nonlinear temperature variation among the machinelearning models built in this study. The XGBoost model exhibited poor predicting performance when default hyperparameters were applied. However, hyperparameter tuning of learning rates and maximum depths resulted in a decent predicting capability with this algorithm. Furthermore, XGBoost models exhibited an extreme reduction in learning time compared with the ANN and DNN models. This advantage is expected to be useful for predicting more complicated cases including various materials, multi-step electropulses, and electrically-assisted forming.


2018 ◽  
Vol 33 (22) ◽  
pp. 3818-3826 ◽  
Author(s):  
Ning Ma ◽  
Yang Chen ◽  
Shuguo Zhao ◽  
Jingchun Li ◽  
Baofeng Shan ◽  
...  

Abstract


2018 ◽  
Vol 9 (1) ◽  
Author(s):  
Yuecun Wang ◽  
Boyu Liu ◽  
Xin’ai Zhao ◽  
Xionghu Zhang ◽  
Yucong Miao ◽  
...  
Keyword(s):  
Mg Alloy ◽  

2011 ◽  
Vol 38 (12) ◽  
pp. 1203001
Author(s):  
陈菊芳 Chen Jufang ◽  
李兴成 Li Xingcheng ◽  
周金宇 Zhou Jinyu ◽  
叶霞 Ye Xia

Vacuum ◽  
2020 ◽  
Vol 173 ◽  
pp. 109172 ◽  
Author(s):  
Xiaojie Li ◽  
Shaohui Yin ◽  
Shuai Huang ◽  
Hu Luo ◽  
Qingchun Tang

Energies ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2182
Author(s):  
Damilola Ologunagba ◽  
Shyam Kattel

Surface chemical composition of bimetallic catalysts can differ from the bulk composition because of the segregation of the alloy components. Thus, it is very useful to know how the different components are arranged on the surface of catalysts to gain a fundamental understanding of the catalysis occurring on bimetallic surfaces. First-principles density functional theory (DFT) calculations can provide deeper insight into the surface segregation behavior and help understand the surface composition on bimetallic surfaces. However, the DFT calculations are computationally demanding and require large computing platforms. In this regard, statistical/machine learning methods provide a quick and alternative approach to study materials properties. Here, we trained previously reported surface segregation energies on low index surfaces of bimetallic catalysts using various linear and non-linear statistical methods to find a correlation between surface segregation energies and elemental properties. The results revealed that the surface segregation energies on low index bimetallic surfaces can be predicted using fundamental elemental properties.


2017 ◽  
Vol 380 ◽  
pp. 120-123
Author(s):  
Seong Ho Ha ◽  
Young Ok Yoon ◽  
Nam Seok Kim ◽  
Sung Hwan Lim ◽  
Shae K. Kim

Oxide scale behaviors by surface segregation of Mg, Ca and Be in Al and their effects on oxidation resistance at melt temperature were investigated. With the addition of Ca and Be in Al-7.5mass%Mg alloy, the samples showed a suppressed weight gain. However, in the initial oxidation, Ca added samples exhibited improved oxidation resistance. As a result of oxide layer observation by microscopy, Ca added Al-7.5mass%Mg alloy exhibited the region overlapped by constituent elements, indicating multi-element oxide is formed on the surface. In the oxidation of Al-Mg-Be system, BeO is formed as primary oxide and mixed layer with MgO, while Ca addition in Al-Mg system causes no change in the primary and secondary oxides, but formation of CaMg2Al16O27. BeO and BeAl2O4may contribute to balanced layer by combination between constituent oxides in the Al-Mg-Be system. In the case of Ca addition, CaMg2Al16O27acts as a filler of the cracks in MgO layer.


2019 ◽  
Vol 50 (12) ◽  
pp. 5543-5560 ◽  
Author(s):  
Zhounuo Tong ◽  
Leyun Wang ◽  
Gaoming Zhu ◽  
Xiaoqin Zeng

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