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반데르발스 전극 소재에서 테트라클로로알루미네이트 삽입의 사실적 거동에 대한 제일원리 모델링 연구
임강훈(Kanghoon Yim),리즈키 타마라니(Rizcky Tamarany ) 한국세라믹학회 2023 세라미스트 Vol.26 No.3
Aluminum-ion batteries (AIBs) have recently attracted much attention due to their very fast charging and discharging speeds and excellent cycle stability. Unlike lithium-ion batteries, AIBs can be designed using a variety of ions, and the operating mechanism of ion intercalation in actual battery systems has not been fully clarified. Among them, the AIB based on tetrachloroaluminate(AlCl₄⁻) ion has the fastest charging and discharging speed and more than 8,000 cycles of cycle stability. However, due to the large size of the AlCl₄⁻ ion (∼ 5.28 Å), there has been controversy over its actual intercalation/deintercalation behavior and it is difficult to explain the characteristics of AIBs with very fast ion exchange behavior and excellent cycle stability. Theoretical studies using first-principles calculations have reported that the most stable structure when AlCl₄⁻ ion is inserted into graphite is that the ion intercalation gallery of graphite should be extended to∼9 Å. However, this is in contradiction with the experimental observation results (∼5.7 Å). In this paper, we solved this discrepancy between theory and experiment, and proposed a first-principles calculation-based computational simulation model that considers more realistic ion intercalation conditions. We found that the operating mechanism of AlCl₄⁻ ion intercalation can vary depending on the range of expansion of the out-of-plane lattice constant of the graphite structure. In other words, when the distance between the ion insertion galleries is physically constrained and a deformation force exists, AlCl₄⁻ ion is stabilized to have a flat planar shape, which is in good agreement with the experimental observation results. We also applied the computational simulation model that considers this behavior to explain the AlCl₄⁻ ion intercalation mechanism in 2D van der Waals electrode materials with confined out-of-plane lattice lengths, and predicted the battery performance of aluminum-ion battery electrodes in hetero-structures where different 2D materials form interfaces.
Microstructural Changes of Epitaxial Fe/MgO Layers Grown on InAs(001) Substrates
Kim, Kyung-Ho,Kim, Hyung-jun,Ahn, Jae-Pyung,Choi, Jun Woo,Han, Jun Hyun,Tamarany, Rizcky,Lee, Seung-Cheol,Won, Sung Ok,Chang, Joonyeon,Kim, Young Keun American Chemical Society 2011 Crystal Growth & Design Vol.11 No.7
<P>The microstructural evolution and the effect on in-plane magnetic properties of epitaxial Fe/MgO layers grown on InAs(001) substrates have been investigated as a function of MgO growth temperature. The Fe grows three-dimensional islands with two different in-plane textures along [010] and [11̅0] directions on the MgO layers grown below 200 °C in remarkable contrast to two-dimensional Fe layers on the MgO layers grown above 300 °C. As the MgO growth temperature increases, both tensile-strained MgO and the subsequent Fe are simultaneously relaxed, and the distribution of 45°-rotated Fe lattices with [010] texture becomes dominant. The experimental results imply that the microstructural evolution of the Fe is strongly influenced by the underlying misfit strain within the MgO layers grown at different temperatures. The two different epitaxial relationships of the Fe islands lead to no magnetic anisotropy, while the Fe layer with the single epitaxial relationship of Fe[010]//MgO[11̅0]//InAs[11̅0] shows cubic magnetic anisotropy.</P><P>In Fe/MgO/InAs structures, Fe morphology and the resulting in-plane magnetic anisotropy are found to be changed by the MgO growth temperature due to the underlying tensile strain within MgO layers. The Fe islands and Fe layers on the MgO layers grown below 200 °C and above 300 °C show no magnetic anisotropy and cubic anisotropy, respectively.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/cgdefu/2011/cgdefu.2011.11.issue-7/cg200051k/production/images/medium/cg-2011-00051k_0001.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/cg200051k'>ACS Electronic Supporting Info</A></P>