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The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in \u03b1-Zr and Zircaloy, without altering the kinetics of long-range diffusion. Above room temperature, hydrogen diffusion in \u03b1-Zr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT\u2009+\u2009KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along &lt;c&gt; is found to be slightly higher than that along &lt;a&gt;, with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in \u03b1-Zr, the same method can be extended for on-lattice diffusion in hcp metals, or systems with similar trapping basins.<\/jats:p>","DOI":"10.1038\/srep41033","type":"journal-article","created":{"date-parts":[[2017,1,20]],"date-time":"2017-01-20T05:27:20Z","timestamp":1484890040000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["Anisotropic hydrogen diffusion in \u03b1-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations"],"prefix":"10.1038","volume":"7","author":[{"given":"Yongfeng","family":"Zhang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chao","family":"Jiang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianming","family":"Bai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2017,1,20]]},"reference":[{"key":"BFsrep41033_CR1","doi-asserted-by":"publisher","first-page":"1121","DOI":"10.1016\/j.ijhydene.2006.11.022","volume":"32","author":"B Sakintuna","year":"2007","unstructured":"Sakintuna, B., Lamari-Darkrim, F. & Hirscher, M. 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