Stress effects on stability and diffusion of H in W: A first-principles study

✍ Scribed by Wen-Ying Li; Ying Zhang; Hong-Bo Zhou; Shuo Jin; Guang-Hong Lu

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 446 KB
• Volume: 269
• Category: Article
• ISSN: 0168-583X
• DOI: 10.1016/j.nimb.2010.12.027

✦ Synopsis

We perform first-principles calculations to investigate the stress effects on stability and diffusion of H in W. Both the solution energy and the diffusion barrier of H decrease with increasing tensile stress. We show that the stress will not alter the site preference and the relative stability, with $0.4 eV stress-independent energy difference between the TIS and the OIS. We demonstrate the solution and the diffusion of H in W becomes more difficult under the applied compressive stress, which theoretically provides a possible way to suppress the H retention in W.