AlMgZnCu hydrogen embrittlement by nanograin boundary decomposition
Understanding the Hydrogen embrittlement (HE) mechanism on the miscroscopic level has been a long-standing challenge. In this work, a systematic computational work based on the first-principles simulations and Ref as well as the ab initio molecular dynamics unveiled the effects of 19 metallic solute...
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Published in | International journal of hydrogen energy Vol. 61; pp. 1142 - 1156 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
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Elsevier Ltd
03.04.2024
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Abstract | Understanding the Hydrogen embrittlement (HE) mechanism on the miscroscopic level has been a long-standing challenge. In this work, a systematic computational work based on the first-principles simulations and Ref as well as the ab initio molecular dynamics unveiled the effects of 19 metallic solutes on the HE of AlMgZnCu alloys with Σ3(111), Σ5(210), Σ5(310), Σ7(123), and Σ9(221) grain boundaries (GBs). The effects of the atomic size of these solutes on the complex segregation energy (SE) and GB energy were investigated, and the effect of temperature on the H concentration of the AlMgZnCu alloys was analyzed using a Gaussian distribution of complex SE. It is determined that the HE process involves the following sequence of phenomena: fracture surface formation → crack propagation → GB fracturing. The key findings of this work are summarized as follows: (i) the SE and GB/free surface energy depends linearly on the atomic sizes of the alloy; (ii) the crack could be healed at a critical temperature of 673 K; (iii) A gene diagram has been developed to show the temperature dependence of the segregation and cohesion of H concentration.
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•The crack could be cured at a critical temperature of 673 K.•A gene diagram has been developed to show the temperature dependence of the segregation and cohesion of H.•The SE and GB/free surface energy depends linearly on the atomic sizes of the alloy. |
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AbstractList | Understanding the Hydrogen embrittlement (HE) mechanism on the miscroscopic level has been a long-standing challenge. In this work, a systematic computational work based on the first-principles simulations and Ref as well as the ab initio molecular dynamics unveiled the effects of 19 metallic solutes on the HE of AlMgZnCu alloys with Σ3(111), Σ5(210), Σ5(310), Σ7(123), and Σ9(221) grain boundaries (GBs). The effects of the atomic size of these solutes on the complex segregation energy (SE) and GB energy were investigated, and the effect of temperature on the H concentration of the AlMgZnCu alloys was analyzed using a Gaussian distribution of complex SE. It is determined that the HE process involves the following sequence of phenomena: fracture surface formation → crack propagation → GB fracturing. The key findings of this work are summarized as follows: (i) the SE and GB/free surface energy depends linearly on the atomic sizes of the alloy; (ii) the crack could be healed at a critical temperature of 673 K; (iii) A gene diagram has been developed to show the temperature dependence of the segregation and cohesion of H concentration.
[Display omitted]
•The crack could be cured at a critical temperature of 673 K.•A gene diagram has been developed to show the temperature dependence of the segregation and cohesion of H.•The SE and GB/free surface energy depends linearly on the atomic sizes of the alloy. |
Author | Chen, JiaPeng Wang, Biao Hui, Jun Zhang, Xiaoyong Li, XinFeng Li, Runxia Liu, Min |
Author_xml | – sequence: 1 givenname: Jun surname: Hui fullname: Hui, Jun organization: Research Institute of Interdisciplinary Sciences (RISE) and School of Materials Science & Engineering, Dongguan University of Technology, Dongguan, 523808, China – sequence: 2 givenname: Xiaoyong surname: Zhang fullname: Zhang, Xiaoyong organization: State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China – sequence: 3 givenname: JiaPeng surname: Chen fullname: Chen, JiaPeng organization: Research Institute of Interdisciplinary Sciences (RISE) and School of Materials Science & Engineering, Dongguan University of Technology, Dongguan, 523808, China – sequence: 4 givenname: Min surname: Liu fullname: Liu, Min email: lium88@mail.sysu.edu.cn organization: Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-sen University, Zhuhai, 519082, Guangdong, China – sequence: 5 givenname: XinFeng surname: Li fullname: Li, XinFeng organization: Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-sen University, Zhuhai, 519082, Guangdong, China – sequence: 6 givenname: Runxia surname: Li fullname: Li, Runxia organization: Research Institute of Interdisciplinary Sciences (RISE) and School of Materials Science & Engineering, Dongguan University of Technology, Dongguan, 523808, China – sequence: 7 givenname: Biao surname: Wang fullname: Wang, Biao email: wangbiao@mail.sysu.edu.cn organization: Research Institute of Interdisciplinary Sciences (RISE) and School of Materials Science & Engineering, Dongguan University of Technology, Dongguan, 523808, China |
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Keywords | AlMgZnCu alloy Free surface Hydrogen embrittlement Grain boundary |
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