Author: H.Kim†, I.Bae†, J.Kwak, H.Son, J.Kim*Title: Oxygen incorporation in Ti2AlC MAX phases as bond coats: Multi-scale simulations for enhanced thermal shock resistanceJournal: Journal of Materials Research and TechnologyYear: 2026Impact factor: 6.6Abstract:In thermal barrier coating (TBC) systems, MAX phases have emerged as potential alternatives to conventional metallic bond coats (BCs). Using multi-scale simulations, we examined how oxygen incorporation affects the high-temperature behavior of Ti2AlC. Although oxygen is typically considered harmful in BCs, Ti2Al(C1-xOx) showed different results that moderate oxygen incorporation lowers Young's modulus and increases the thermal expansion coefficient. This oxygen-induced softening effectively mitigates the large stiffness and thermal-expansion between the ceramic top coat and the superalloy substrate, thereby reducing thermal stress. Comparisons with CoNiCrAlY and (Ni,Pt)Al across several substrates showed that Ti2Al(C1-xOx) consistently produced lower stresses, particularly near the thermally grown oxide (TGO)–BC interface where failure usually initiates. These results indicate that oxygen incorporation, unavoidable in practical situations, can be used to tune Ti2AlC for improved reliability, supporting its use as a next-generation BC.

Author: H.Kim†, H.Lee†, K.Lee, J.Choi, S.Jeong, J.Kim*Title: Enhanced aqueous stability of Sc4N3O2 over Sc4C3O2 MXene Cathodes: Aqueous Zn ion batteriesJournal: Applied Surface ScienceYear: 2026Impact factor: 6.9Abstract:Sc-based MXenes have emerged as promising candidates for next-generation aqueous Zn ion battery (AZIB) cathodes; however, their synthesizability, aqueous stability, and electrochemical suitability remain insufficiently explored. Here, we comparatively evaluate Sc4N3O2 and Sc4C3O2, using ab initio calculations and ab initio molecular dynamics simulations. The thermodynamic stability of the corresponding MAX precursors, Sc4AlN3 and Sc4AlC3, confirms the synthesizability, while Al binding energy calculations support the feasibility of MAX-to-MXene transformation. Binding energy analysis indicates that O termination is energetically preferred over F. Electronic structure analysis reveals excellent conductivity in both MXenes, with Sc4N3O2 demonstrating stronger Sc-N covalent bonding than Sc4C3O2. Both materials deliver high theoretical Zn-ion storage capacities of 844.62 and 879.15 mAh/g, respectively, exceeding those of conventional cathodes (e.g., β-MnO2: 375 mAh/g and V2O5: 224 mAh/g). The aqueous stability is then investigated in H2O and various Zn-based electrolytes, including ZnCl2, ZnSO4, Zn(TFSI), and Zn(CF3SO3). Analysis of Sc(MXene)-O(H2O) and Sc(MXene)-Zn(electrolyte) distance evolution reveals that Sc4N3O2 maintains structural integrity across all electrolyte conditions, whereas Sc4C3O2 undergoes structural degradation in Zn(CF3SO3) and ZnSO4 electrolytes. This behavior is consistent with the stronger Sc–N bonding identified in the electronic-structure analysis, which suppresses destabilizing metal-ion interactions at the interface.

2026년 4월 8일 ~ 10일간 진행된 한국 세라믹학회 춘계학술대회에서 이하은, 김인수, 이권열 석사과정이 양송포스터 최우수상, KCerS 우수포스터상을 수상하였습니다. 축하합니다~!

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