Talks and presentations

Machine Learning Prediction of Stability and Formation Energy of HCP Non-metallic Impurities in the Presence of Alloying Elements

Venue: 2024 China Materials Conference - Computational Simulation Session, Guangzhou, China

Presentation Type: Oral presentation

Abstract

This presentation discussed the application of machine learning methods to predict the stability and formation energy of non-metallic impurities in HCP metals when alloying elements are present. The study utilized SISSO and SHAP algorithms to develop interpretable prediction models based on extensive DFT calculations.

Key Topics

  • Machine learning in computational materials science
  • SISSO (Sure Independence Screening and Sparsifying Operator) algorithm
  • SHAP (SHapley Additive exPlanations) for feature interpretation
  • HCP metal interstitial behavior
  • Effects of alloying elements on non-metallic impurities

Research Impact

This work provides a data-driven approach to understanding and predicting interstitial behavior in HCP alloys, which is crucial for designing advanced structural materials with improved mechanical and corrosion properties.

First-Principles Study on the Effects of Alloying Elements Sn, Fe, Cr, Nb on Oxygen Diffusion in Zirconium

Venue: 2023 China Materials Conference - Nuclear Materials Session, Shenzhen, China

Presentation Type: Poster presentation

Abstract

This poster presented first-principles DFT calculations investigating how alloying elements (Sn, Fe, Cr, Nb) affect oxygen diffusion behavior in α-zirconium. The study is important for understanding corrosion mechanisms in zirconium-based nuclear fuel cladding materials.

Key Topics

  • First-principles calculations using VASP
  • Oxygen diffusion mechanisms in α-Zr
  • Effects of alloying elements on diffusion barriers
  • Nuclear materials corrosion
  • Zirconium alloy design for nuclear applications

Research Significance

Understanding oxygen diffusion in zirconium alloys is critical for improving the performance and safety of nuclear fuel cladding materials. This work provides atomic-scale insights into how different alloying elements can be used to control oxidation behavior.