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posted on 2025-07-16, 12:07 authored by Jun Zhang, Junqin Liang, Zhongcun Chen, Linfeng Gao, Yaolin Zhao, Yuqi Wang, Chenxi Yu, Yufei Wu, Haibin Mou, Xumou Chen
See the supplementary material for surface energy of Zr substrate, application of the external potential, ELF of adsorbed water molecules, total potential energy and RMSD, stable adsorption configurations of dissociation products, etc.

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  1. 1.
    DOI - Is supplement to <strong>Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments</strong><strong>: the effects of temperature, boric acid and alloying element Nb</strong>

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    Journal of Chemical Physics

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    Zr corrosionAb initio molecular dynamics (AIMD)Hydrogen embrittlementBoric acid complexesNb elements

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