Identification of Hydrogen Trapping in Aluminum Alloys Via Muon Spin Relaxation Method and First-Principles Calculations
Identification of Hydrogen Trapping in Aluminum Alloys Via Muon Spin Relaxation Method and First-Principles Calculations
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DOI：
10.1007/s11661-023-07024-w
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发表时间：
2023-03
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通讯作者：
T. Tsuru;K. Nishimura;Kenji Matsuda;N. Nunomura;T. Namiki;Shou-Wei Lee;W. Higemoto;T. Matsuzaki;M. Yamaguchi;K. Ebihara;K. Shimizu;H. Toda
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文献类型：
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作者：
T. Tsuru;K. Nishimura;Kenji Matsuda;N. Nunomura;T. Namiki;Shou-Wei Lee;W. Higemoto;T. Matsuzaki;M. Yamaguchi;K. Ebihara;K. Shimizu;H. Toda
尽管高强度铝合金的氢脆敏感性被认为是铝合金实际使用中的一个关键问题，但确定氢的捕获或分布一直具有挑战性。在本研究中，提出了一种基于实验和模拟的有效方法来探索铝合金中的潜在陷阱位点。首先，在 5 K 至 300 K 的温度范围内进行零场 μ 子自旋弛豫实验。偶极子场宽度 (Δ) 的温度依赖性图提供了与氢捕获相对应的几个特征峰。选择四种稀铝合金（Al-Mg、Al-Cu、Al-Ti 和 Al-V）来探索可能的陷阱位点。使用第一原理计算溶质和溶质-空位对周围氢的结合能，可以很好地分配与观察到的 Δ 峰相对应的 μ 子捕获位点的原子构型。提取的μ子Δ峰值温度与结合能之间的线性关系使我们能够探索铝合金中与氢具有强结合能的潜在合金元素及其配合物。
Although hydrogen embrittlement susceptibility of high-strength Al alloys is recognized as a critical issue in the practical use of Al alloys, identifying the hydrogen trapping or distribution has been challenging. In the present study, an effective approach based on experiment and simulation is proposed to explore the potential trap sites in Al alloys. At first, zero-field muon spin relaxation experiments were implemented in the temperature range from 5 K to 300 K. The plot of the temperature dependence of dipole field widths (∆) provides several characteristic peaks corresponding to the hydrogen trapping. Four dilute Al alloys (Al–Mg, Al–Cu, Al–Ti, and Al–V) were chosen to explore the possible trap sites. Atomic configurations of the muon trapping sites corresponding to the observed ∆ peaks are well assigned using the first-principles calculations for the binding energies of hydrogen around a solute and solute-vacancy pair. The extracted linear relationship between the muon ∆ peak temperature and the binding energy enables us to explore the potential alloying elements and their complex that have strong binding energies with hydrogen in Al alloys.