Advanced Theoretical Technology for Understanding Microstructures and Mechanical Properties of Alloys

Dear Colleagues,

Alloys are the backbone of modern engineering, enabling advancements in aerospace, automotive, energy, and biomedical applications. Their performance is governed by intricate microstructural features—such as grain boundaries, dislocations, precipitates, and phase interfaces—that directly influence mechanical properties like strength, ductility, and fracture resistance. Understanding these microstructure–property relationships at the atomic scale remains a critical challenge in materials science. Theoretical technologies, such as first-principles calculations, have emerged as transformative tools to decode these complexities by providing fundamental insights into bonding, defect energetics, and deformation mechanisms without relying on empirical parameters.

This Special Issue seeks to highlight cutting-edge research leveraging advanced theoretical approaches to unravel the interplay between microstructures and mechanical behavior in alloys. Topics of interest include phase stability, solute–defect interactions, interfacial properties, dislocation dynamics, and predictive modeling of alloy performance. Contributions bridging computational methods with experimental validation, machine learning-enhanced frameworks, or multiscale modeling techniques are particularly encouraged. By fostering interdisciplinary dialogue, this collection aims to accelerate the design of next-generation alloys with tailored properties for extreme environments and sustainable technologies.

Dr. Wei-Wei Xu
Prof. Dr. Xiaoyu Chong
Prof. Dr. Zhihua Dong
Guest Editors

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