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    Computational method to predict yield strength under static high pressure: Al and Ag as prototypes

    Sitong Zhang1, Chunxiang Li1, Shourui Li2, Yue-Chao Wang1, Xingyu Gao1,*, Bin Wen3,†, and Haifeng Song1,‡

    • *Contact author: gao_xingyu@iapcm.ac.cn
    • †Contact author: wenbin@ysu.edu.cn
    • ‡Contact author: song_haifeng@iapcm.ac.cn

    Phys. Rev. B 114, 014106 – Published 27 July, 2026

    DOI: https://doi.org/10.1103/sgy4-vgzv

    Abstract

    Yield strength is used to assess nonhydrostatic conditions in diamond anvil cell experiments, serving as a critical parameter for the interpretation of high-pressure measurements. By incorporating first-principles derived high-pressure elastic properties into a thermally activated dislocation glide model, we present a method based on the superposition principle to quantitatively predict yield strength under static high-pressure conditions. Validated against representative FCC metals, Al and Ag, our theoretical predictions align well with experimental data up to 55 GPa and 40 GPa, respectively. Through the quantitative decomposition of the total yield strength into lattice friction, forest dislocation, and grain boundary components, we identify that grain boundary strengthening constitutes the dominant contribution. By analyzing the derivative of yield strength with respect to pressure (∂σ/∂P) under static high pressure, we demonstrate that the pressure sensitivity of yield strength is determined by the pressure-induced stiffening of the shear modulus.

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