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6. Stability and Metastability of Li3YCl6 and Li3HoCl6

Author

Ito, Hiroaki, primary, Nakahira, Yuki, additional, Ishimatsu, Naoki, additional, Goto, Yosuke, additional, Yamashita, Aichi, additional, Mizuguchi, Yoshikazu, additional, Moriyoshi, Chikako, additional, Toyao, Takashi, additional, Shimizu, Ken-ichi, additional, Oike, Hiroshi, additional, Enoki, Masanori, additional, Rosero-Navarro, Nataly Carolina, additional, Miura, Akira, additional, and Tadanaga, Kiyoharu, additional

Published
2023
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7. Stability and Metastability of Li3YCl6 and Li3HoCl6

Author

Japan Society for the Promotion of Science, Ito, Hiroaki, Nakahira, Yuki, Ishimatsu, Naoki, Goto, Yosuke, Yamashita, Aichi, Mizuguchi, Yoshikazu, Moriyoshi, Chikako, Toyao, Takashi, Shimizu, Ken-ichi, Oike, Hiroshi, Enoki, Masanori, Rosero-Navarro, Nataly Carolina, Miura, Akira, Tadanaga, Kiyoharu, Japan Society for the Promotion of Science, Ito, Hiroaki, Nakahira, Yuki, Ishimatsu, Naoki, Goto, Yosuke, Yamashita, Aichi, Mizuguchi, Yoshikazu, Moriyoshi, Chikako, Toyao, Takashi, Shimizu, Ken-ichi, Oike, Hiroshi, Enoki, Masanori, Rosero-Navarro, Nataly Carolina, Miura, Akira, and Tadanaga, Kiyoharu

Abstract

[EN] Metastable solid electrolytes exhibit superior conductivity compared to stable ones, making them a subject of considerable interest. However, synthesis of the metastable phase is affected by multiple thermodynamic and kinetic parameters, leading to ambiguity in the organization of stability and metastability. In this study, we organized remnant and intermediate metastability based on temperature. The intermediate metastable phase, which is less stable than the temperature-independent stable phase, typically transforms into the stable phase(s) at high temperatures. In contrast, the remnant metastable phase is formed by first obtaining most stable phase at specific temperatures and then “trapping” it by rapidly changing the temperature. By investigating Li+ conducting chlorides, Li3MCl6 (M = Y and Ho), we demonstrated that heating starting materials to approximately 600 K produced low-temperature Li3MCl6 phase with one formula unit while further heating resulted in high-temperature Li3MCl6 phase with three formula units. Annealing quenched Li3MCl6 at 573 K resulted in a phase transition from the high-temperature to low-temperature phase, indicating that the high-temperature phase was remnant metastable at low temperatures.

Published
2023

10. Stability and Metastability of Li3YCl6and Li3HoCl6

Author

Ito, Hiroaki, Nakahira, Yuki, Ishimatsu, Naoki, Goto, Yosuke, Yamashita, Aichi, Mizuguchi, Yoshikazu, Moriyoshi, Chikako, Toyao, Takashi, Shimizu, Ken-ichi, Oike, Hiroshi, Enoki, Masanori, Rosero-Navarro, Nataly Carolina, Miura, Akira, and Tadanaga, Kiyoharu

Abstract

Metastable solid electrolytes exhibit superior conductivity compared to stable ones, making them a subject of considerable interest. However, synthesis of the metastable phase is affected by multiple thermodynamic and kinetic parameters, leading to ambiguity in the organization of stability and metastability. In this study, we organized remnant and intermediate metastability based on temperature. The intermediate metastable phase, which is less stable than the temperature-independent stable phase, typically transforms into the stable phase(s) at high temperatures. In contrast, the remnant metastable phase is formed by first obtaining most stable phase at specific temperatures and then “trapping” it by rapidly changing the temperature. By investigating Li+conducting chlorides, Li3MCl6(M= Y and Ho), we demonstrated that heating starting materials to approximately 600 K produced low-temperature Li3MCl6phase with one formula unit while further heating resulted in high-temperature Li3MCl6phase with three formula units. Annealing quenched Li3MCl6at 573 K resulted in a phase transition from the high-temperature to low-temperature phase, indicating that the high-temperature phase was remnant metastable at low temperatures.This study organizes remnant and intermediate metastability. The intermediate metastable phase, which is less stable than the thermodynamically independent stable phase, typically transforms into the stable phase(s) at high temperatures. In contrast, the remnant metastable phase once becomes the most stable phase under specific thermodynamic conditions, like ice in a freezer, and is then trapped by upon changing the conditions rapidly.

Published
2023
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23. Calphad Modeling of LRO and SRO Usingab initioData

Author

Enoki, Masanori, Sundman, Bo, Sluiter, Marcel H. F., Selleby, Malin, Ohtani, Hiroshi, Enoki, Masanori, Sundman, Bo, Sluiter, Marcel H. F., Selleby, Malin, and Ohtani, Hiroshi

Abstract

Results from DFT calculations are in many cases equivalent to experimental data. They describe a set of properties of a phase at a well-defined composition and temperature,T, most often at 0 K. In order to be practically useful in materials design, such data must be fitted to a thermodynamic model for the phase to allow interpolations and extrapolations. The intention of this paper is to give a summary of the state of the art by using the Calphad technique to model thermodynamic properties and calculate phase diagrams, including some models that should be avoided. Calphad models can decribe long range ordering (LRO) using sublattices and there are model parameters that can approximate short range ordering (SRO) within the experimental uncertainty. In addition to the DFT data, there is a need for experimental data, in particular, for the phase diagram, to determine the model parameters. Very small differences in Gibbs energy of the phases, far smaller than the uncertainties in the DFT calculations, determine the set of stable phases at varying composition andT. Thus, adjustment of the DFT results is often needed in order to obtain the correct set of stable phases., QC 20201007

Published
2020
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27. Key Factor for the Transformation from hcp to 18R-Type Long-Period Stacking Ordered Structure in Mg Alloys

Author

Matsushita, Masafumi, primary, Nagata, Takafumi, additional, Bednarcik, Jozef, additional, Nishiyama, Norimasa, additional, Kawano, Shoya, additional, Iikubo, Satoshi, additional, Kubota, Yuji, additional, Morishita, Ryo, additional, Irifune, Tetsuo, additional, Yamasaki, Michiaki, additional, Kawamura, Yoshihito, additional, Enoki, Masanori, additional, and Ohtani, Hiroshi, additional

Published
2019
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34. Temperature Dependence of Spin Fluctuations in Underdoped La1.90Sr0.10CuO4

Author

Sato, Kentaro, primary, Matsuura, Masato, additional, Fujita, Masaki, additional, Kajimoto, Ryoichi, additional, Ji, Sungdae, additional, Ikeuchi, Kazuhiko, additional, Nakamura, Mitsutaka, additional, Inamura, Yasuhiro, additional, Arai, Masatoshi, additional, Enoki, Masanori, additional, and Yamada, Kazuyoshi, additional

Published
2014
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41. Investigation of the Spin-Glass Regime between the Antiferromagnetic and Superconducting Phases in Fe1+ySexTe1-x

Author

Katayama, Naoyuki, primary, Ji, Sungdae, additional, Louca, Despina, additional, Lee, Seunghun, additional, Fujita, Masaki, additional, J. Sato, Taku, additional, Wen, Jinsheng, additional, Xu, Zhijun, additional, Gu, Genda, additional, Xu, Guangyong, additional, Lin, Ziwei, additional, Enoki, Masanori, additional, Chang, Sung, additional, Yamada, Kazuyoshi, additional, and M. Tranquada, John, additional

Published
2010
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48. Dynamical Structure Factor of Magnetic Excitation in Underdoped La1.90Sr0.10CuO4 Measured by Chopper Neutron Spectrometer

Author

Sato, Kentaro, Matsuura, Masato, Enoki, Masanori, Yamada, Kazuyoshi, and Fujita, Masaki

Abstract

We have performed inelastic neutron scattering measurement on high-transition temperature superconductor La1.90Sr0.10CuO4 with utilizing a Fermi chopper spectrometer. We succeeded in converting the observed neutron scattering intensity into a dynamical structure factor in the absolute unit by attempting two methods with analyzing (i) incoherent scattering intensity from the sample itself and (ii) that from vanadium standard. The total squared moment <M2> was evaluated to be 0.176 μB2/Cu, which is much smaller than the value for the parent compound, indicating a markedly change of electronic state by hole-doping.

Published
2014
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