Computational Analysis of Relaxation Parameter Impacts on Stacking Fault Energy in Magnesium Alloys
TIAN Lianjuan1, HU Jing1, HE Liang1, TANG Aitao1,2,*, SHE Jia1,2,*
1 School of Materials Science and Engineering, Chongqing University, Chongqing 400045, China 2 National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044, China
Abstract: The accuracy of stacking fault energy (SFE) calculations d plays a pivotal role in reliably predicting key material properties, including deformation mechanisms, mechanical performance, and phase stability. However, the precision of SFE calculations is significantly influenced by the selection of relaxation parameters, for which systematic theoretical guidance remains lacking. To address this knowledge gap, we conducted a comprehensive first-principles study based on density functional theory (DFT) to systematically evaluate the effects of nine distinct relaxation schemes (3-f, 3-z, 3-yz, 3-67, 3-5678, 2-z, 2-yz, 2-67, 2-5678) on the generalized stacking fault energy (GSFE) of hexagonal close-packed (HCP) magnesium. Furthermore, the calculated GSFE values were incorporated into the Peierls-Nabarro (P-N) model to determine the critical resolved shear stress (CRSS), with the results being rigorously validated against experimental data. Our findings reveal several key insights. The relaxation of atoms in the y-direction is crucial for accurately calculating the generalized stacking fault energy (GSFE) of basal and pyramidal slip systems: The GSFE curves for the (0001) 〈1120〉 and (1122) 〈1123〉 slip systems change from a single γusf to double γusf and single γisf, while the stacking fault energy of the (1011) 〈1120〉 slip system decreases, and the (1010) 〈1120〉 slip system remains unaffected. Moreover, whether the lattice is relaxed or not shows differences in the impact on stacking fault energy calculations. Intermediate atomic relaxation (67/5678) can accurately determine the γisf/γusf positions for each slip system, and the γusf value decreases as the degrees of freedom for relaxation increase. The γisf(position and value) of the (1122) 〈1123〉 slip system remains essentially unchanged. The influence of atomic relaxation along the z-direction or yz-direction on stacking fault energy is negligible. Among various relaxation methods, fixing the lattice and relaxing 67 layers of atoms (2-67) yields critical resolved shear stress (CRSS) calculations that best match experimental data. This study provides theoretical support and practical guidance for parameter selection in materials simulations, and also lays the foundation for further clarifying dislocation behavior and plastic deformation mechanisms.
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2026, Vol. 40 
