title: Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study.
abstract: Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12. Four possible elementary processes are addressed: three inner-chain and one inter-chain processes. In inner-chain processes, Na tends to move inside the Na diffusion chain, while Na moves across the Na diffusion chain in the inter-chain process. The activation energies for the inner-chain and inter-chain processes are 230 meV and 260 meV, respectively. By combining possible elementary processes, three preferable pathways along a, b, and c directions are found.
authors.affiliation: Institute of Research and Development, Duy Tan University, 03 Quang Trung, Da Nang, Vietnam and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. bui.my.gm@u.tsukuba.ac.jp and Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. sokada@comas.frsc.tsukuba.ac.jp and Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan.
authors.forename: Kieu My
authors.initials: KM
authors.lastname: Bui
authors.affiliation: Nanotechnology Program, Vietnam Japan University, Vietnam National University of Hanoi, My Dinh I, Hanoi, Vietnam. dv.an@vju.ac.vn and Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Yamadaoka 2-1, Suita, Osaka 565-0871, Japan.
authors.forename: Van An
authors.initials: VA
authors.lastname: Dinh
authors.affiliation: Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. sokada@comas.frsc.tsukuba.ac.jp.
authors.forename: Susumu
authors.initials: S
authors.lastname: Okada
authors.affiliation: Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan and Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), Sengen 1-2-1, Tsukuba, Ibaraki 305-0047, Japan. OHNO.Takahisa@nims.go.jp and Institute of Industrial Science, University of Tokyo, Meguro, Tokyo 153-8505, Japan.
authors.forename: Takahisa
authors.initials: T
authors.lastname: Ohno