Guest Editors
Prof. Jun Tan
Email: jun.tan@cqu.edu.cn
Affiliation: College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China
Homepage:
Research Interests: First-principles calculations, Molecular dynamics simulations
Dr. Yunxuan Zhou
Email: yunxuanzhou93@gmail.com
Affiliation: Lanxi Magnesium Materials Research Institute, Lanxi 321100, China
Homepage:
Research Interests: First-principles calculations, Phase diagram design, Electronic structure, Thermal properties
Dr. Hailian Wang
Email: whl20240742@swu.edu.cn
Affiliation: School of Materials and Energy, Southwest University, Chongqing, 400715, China
Homepage:
Research Interests: First-principles calculations, Molecular dynamics simulations, Magnesium alloy, Zirconium alloy, Irradiation damage
Summary
This special issue focuses on recent advancements in Computational Materials Science, particularly at the electronic and atomic scales. The rapid development of computational methods is transforming the way materials are designed, with Density Functional Theory (DFT) and molecular dynamics simulations being key tools for investigating material properties at the atomic level. The integration of machine learning and artificial intelligence is accelerating materials discovery and enhancing simulation precision, making this area of research increasingly important.
The issue aims to highlight cutting-edge computational methods and machine learning techniques that are shaping the future of materials science. A significant goal is to foster interdisciplinary collaboration by bridging computational and experimental approaches through Integrated Computational Materials Engineering (ICME). It will focus on addressing challenges in the prediction, optimization, and validation of materials properties, providing a platform for sharing innovative research.
Suggested Themes:
· First-principles calculations (e.g., Density Functional Theory)
· Molecular dynamics simulations
· Machine learning and AI in materials design
· Simulation accuracy and efficiency improvements
· Integrated Computational Materials Engineering (ICME)
Keywords
First-principles calculations, Molecular dynamics simulations, Machine learning, Integrated computational materials engineering
Login
Register
Submit a Paper
Propose a Special lssue