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Path integral treatment of proton transport processes in BaZrO3.

Qianfan Zhang ; Göran Wahnström (Institutionen för teknisk fysik, Material- och ytteori) ; Mårten E Björketun ; Shiwu Gao ; Enge Wang
Physical review letters (0031-9007). Vol. 101 (2008), 21, p. 215902.
[Artikel, refereegranskad vetenskaplig]

Nuclear quantum effects on proton transfer and reorientation in BaZrO3 is investigated theoretically using the ab initio path-integral molecular-dynamics simulation technique. The result demonstrates that adding quantum fluctuations has a large effect on, in particular, the transfer barrier. The corresponding rates and diffusion coefficient are evaluated using the path-centroid transition state theory. In contrast with what is found assuming classical mechanics for the nuclear motion, the reorientation step becomes rate limiting below 600 K.

Nyckelord: Hydrogen diffusion, quantum motion, path integral

Denna post skapades 2009-01-16. Senast ändrad 2013-08-19.
CPL Pubid: 88373


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Institutionen för teknisk fysik, Material- och ytteori (1900-2015)
Institutionen för fysik (GU) (GU)


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