Hydrogen solution in tungsten (W) under different temperatures and strains: a first principles calculation study. Issue 35 (28th August 2020)

• Record Type: Journal Article
• Authors: Hu, Wei; Wang, Hewen; Luo, Min; Jiang, Diyou; Ouyang, Chuying
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 35(2020)
• Page Start: 19623
• Page End: 19630
• Publication Date: 2020-08-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp02878a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Hydrogen solution in tungsten under different temperatures and strains. Abstract : In this paper, H solution behaviors are systematically studied under varied external tensile/compressive strains in bcc W using first-principles calculations. The results show that the H solution energy is not only dependent on the ground state energy of the W lattice, but also strongly dependent on the entropy effect. The entropy effect includes not only the contribution from lattice vibrations, but also the configurational entropy of the H distribution in the interstitial sites. As the entropy effect is directly associated with the temperature, the H solubility in W is strongly dependent on the temperature and the magnitude of the H solubility is increased from 3 × 10 −18 at 300 K to 1.1 × 10 −3 at 1800 K under strain free conditions. The results also show that external strain can also play an important role in changing the H solution behavior in W. Tensile strain promotes the H solubility while compressive strain suppresses the solution of H.