|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||Charge-Density based Convolutional Neural Networks for Stacking Fault Energy Prediction in Concentrated Alloys
||Gaurav Arora, Serveh Kamrava, Pejman Tahmesabi, Dilpuneet S. Aidhy
|On-Site Speaker (Planned)
||Dilpuneet S. Aidhy
A descriptor-less machine learning (ML) model based only on charge density extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. We illustrate that, within the scope of DFT, the search for descriptors can be circumvented by charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques. The performance of our model is evaluated by predicting SFE of concentrated alloys with an RMSE and R2 of 6.18 mJ/m2 and 0.87, respectively, validating the accuracy of the proposed approach.
||Planned: Other (describe below)