Prediction model for the formation enthalpy of nanovoids and stacking fault tetrahedra in aluminum under stress

YY Zhang and XS Kong and GZ Feng and CS Zhang and GQ Zhao and L Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055019 (2025).

DOI: 10.1088/1361-651X/ade734

This study investigates the structural and energetic behavior of nanovoids and stacking fault tetrahedron (SFT) in aluminum under tensile and compressive stress, using a combination of first-principles, molecular statics (MS), and molecular dynamics simulations. The results demonstrate that nanovoids retain their structural integrity under tensile stresses up to 6 GPa but begin to undergo structural transformations under compressive stresses from 4. In contrast, SFT clusters remain structurally stable across the entire stress range, spanning from compressive stresses of -6 GPa to tensile stresses of 6 GPa. Building upon the results of MS calculations, we developed a set of polynomial-based computational formulas, enabling direct prediction of the formation enthalpy of nanovoids and SFTs over a broad range of stress conditions. These formulas provide an effective tool for studying the behavior of vacancy clusters under varying stress and vacancy numbers. Using these computational formulas, we successfully compared the relative stabilities of nanovoids and SFTs with different vacancy numbers across various stress levels. These findings provide a deeper understanding of the stress-dependent behavior of vacancy clusters in Al, offering a valuable tool for predicting and optimizing the performance of Al-based materials designed for specific stress environments.

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