First-principles study of bubble formation and cohesion properties of hydrogen at Fe/W interfaces. (8th October 2019)

• Record Type: Journal Article
• Authors: Wang, Qian; Du, Guoping; Chen, Nan; Jiang, Changshuang
• Is Part Of: International journal of hydrogen energy. Volume 44:Number 48(2019)
• Page Start: 26469
• Page End: 26476
• Publication Date: 2019-10-08
• Subjects: Thermodynamic stability -- Hydrogen solubility -- Interface cohesion -- Fe/W interfaces -- First-principles study; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2019.08.070
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: First-principles study is used to comparatively investigate the mechanism of bubble formation of hydrogen at Fe/W interfaces and the effects of H on interface cohesion. It is found that hydrogen at interfacial sites has a negative binding energy, which is quite different from W and Fe bulks with interstitial hydrogen. The hydrogen solubility of the interface is bigger than W and Fe bulks with the increasing temperature, predicting that the Fe/W interface can more easily trap hydrogen and rapidly form bubbles. In addition, we also reveal the sites of hydrogen have an important role on cohesion properties of Fe/W interface, and that the obvious increase of interface strength and stability have been found in the locations of hydrogen relatively far away the center between Fe and W interface layers. The derived results are discussed extensively through comparing with available observations in the literature, and could give a deep understanding of hydrogen at Fe/W interfaces. Highlights: Hydrogen at Fe/W interface has a negative binding energy. The hydrogen solubility of Fe/W interface is bigger than W and Fe bulks with the increasing temperature. The location of hydrogen has an important role on cohesion properties of Fe/W interface. Our simulations agree well with similar experimental observations in the literature.