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The double solid solution (Zr, Nb)2(Al, Sn)C MAX phase: a steric stability approach.

ABSTRACT: The addition of Nb and Sn to Zr2AlC is investigated, targeting the synthesis of a Zr-rich bulk MAX phase free of ZrC. The 211 phase formation in the two quaternary Zr-Nb-Al-C and Zr-Al-Sn-C systems is evaluated. Solubility over the entire compositional range in (Zr, Nb)2AlC and Zr2(Al, Sn)C is observed. In terms of effectiveness, the addition of Sn is preferred over the addition of Nb, as the former is selectively incorporated into the 211 structure. A combinatorial approach results in the formation of phase-pure (Zr0.8, Nb0.2)2(Al0.5, Sn0.5)C. The effect of the added solutes on the microstructure and crystallographic parameters is investigated. The addition of Nb and Sn reduces the distortion parameter of the trigonal prism compared to pure Zr2AlC. Therefore, an attempt is made to establish a more general stability criterion for the M2AC structure based on the steric relationship between the atoms in the M6A trigonal prism. Inspired by the Hume-Rothery rules, it is suggested that comparable atomic radii of the M- and A-atoms provide a good starting point to obtain a stable 211 MAX phase.

SUBMITTER: Lapauw T

PROVIDER: S-EPMC6109093 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Several "Beyond Li-Ion Battery" concepts such as all solid-state batteries and hybrid liquid/solid systems envision the use of a solid electrolyte to protect Li-metal anodes. These configurations are very attractive due to the possibility of exceptionally high energy densities and high (dis)charge rates, but they are far from being realized practically due to a number of issues including high interfacial resistance and difficulties associated with fabrication. One of the most promising solid electrolyte systems for these applications is Al or Ga stabilized Li7La3Zr2O12 (LLZO) based on high ionic conductivities and apparent stability against reduction by Li metal. Nevertheless, the fabrication of dense LLZO membranes with high ionic conductivity and low interfacial resistances remains challenging; it definitely requires a better understanding of the structural and electrochemical properties. In this study, the phase transition from garnet (Ia3̅d, No. 230) to "non-garnet" (I4̅3d, No. 220) space group as a function of composition and the different sintering behavior of Ga and Al stabilized LLZO are identified as important factors in determining the electrochemical properties. The phase transition was located at an Al:Ga substitution ratio of 0.05:0.15 and is accompanied by a significant lowering of the activation energy for Li-ion transport to 0.26 eV. The phase transition combined with microstructural changes concomitant with an increase of the Ga/Al ratio continuously improves the Li-ion conductivity from 2.6 × 10-4 S cm-1 to 1.2 × 10-3 S cm-1, which is close to the calculated maximum for garnet-type materials. The increase in Ga content is also associated with better densification and smaller grains and is accompanied by a change in the area specific resistance (ASR) from 78 to 24 Ω cm2, the lowest reported value for LLZO so far. These results illustrate that understanding the structure-properties relationships in this class of materials allows practical obstacles to its utilization to be readily overcome.

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The double solid solution (Zr, Nb)2(Al, Sn)C MAX phase: a steric stability approach.

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