Review, The power of simulation: Exploring binary alloys for next-generation applications
The power of simulation: Exploring binary alloys for next-generation applications
DOI:
https://doi.org/10.65273/hhit.jna.2025.1.1.1-16Keywords:
Binary Alloys, Computational Simulation, Molecular Dynamics, Density Functional Theory, Machine Learning for Materials Discovery, Multiscale Modeling, Materials DesignAbstract
This review provides an updated perspective on the transformative role of computational simulation in the design and discovery of binary alloys for advanced technologies. Unlike traditional trial and error methods, molecular dynamics (MD) and density functional theory (DFT) simulations now deliver atomistic insights into structure property relationships, enabling more predictive materials design. Recent developments demonstrate that hybrid strategies integrating DFT, MD, machine learning (ML), and multiscale modeling are accelerating the discovery of high performance alloys. The article emphasizes the novelty of simulation-driven design frameworks while identifying critical research challenges, including scalability, force-field accuracy, and the integration of simulation with digital twin concepts. Through selected case studies ranging from semiconductors and biocompatible biomedical alloys to energy materials and emerging 2D binary systems this review argues that computational simulation is shifting from a supplementary role to a central driver of innovation in modern materials science.
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