弛豫参数对镁合金层错能计算的影响研究

doi:10.11896/cldb.25030033

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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 γ_usf to double γ_usf and single γ_isf, 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 γ_isf/γ_usf positions for each slip system, and the γ_usf value decreases as the degrees of freedom for relaxation increase. The γ_isf(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.

Key words： first-principles relaxation parameter generalized stacking fault energy (GSFE) critical resolved shear stress (CRSS)

Published: 25 April 2026 Online: 2026-05-06

CLC number:

TB31

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	Articles by authors
	TIAN Lianjuan
	HU Jing
	HE Liang
	TANG Aitao
	SHE Jia

Cite this article:

TIAN Lianjuan,HU Jing,HE Liang, et al. Computational Analysis of Relaxation Parameter Impacts on Stacking Fault Energy in Magnesium Alloys[J]. Materials Reports, 2026, 40(8): 25030033-7.

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https://www.mater-rep.com/EN/10.11896/cldb.25030033 OR https://www.mater-rep.com/EN/Y2026/V40/I8/25030033

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