Path integral treatment of proton transport processes in BaZrO3.
Journal article, 2008

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.

path integral

Hydrogen diffusion

quantum motion


Qianfan Zhang

Göran Wahnström

Chalmers, Applied Physics, Materials and Surface Theory

Mårten E Björketun

Shiwu Gao

University of Gothenburg

Enge Wang

Physical Review Letters

0031-9007 (ISSN) 1079-7114 (eISSN)

Vol. 101 21 215902-

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