Oh, Sang-Ho Baek, Minah Wang, Jaemin Noh, Seughyo Kang, Minwoo Park, Jihye Lee, Do Sung Lee, Young-Su Na, Taewook Lee, Byeong-Joo 2025-09-30T06:02:15Z 2025-09-30T06:02:15Z 2025-09-30 2025-12 0364-5916 https://pubs.kist.re.kr/handle/201004/153261 C14 TiMnx-type alloys are promising hydrogen storage materials. However, their thermodynamic properties during hydrogenation cannot be easily predicted since their thermodynamics has not been modeled. Here, we present a CALPHAD-type thermodynamic description of the C14 TiMn2-H system. A sublattice model, [Mn, Ti]2[Mn,Ti]1[H,Va]3, was adopted for the C14 phase according to a first-principles calculation, and thermodynamic parameters were assessed using experimental pressure-composition-temperature data. The assessed thermodynamic parameter set reproduces the experimental pressure-composition-temperature data of C14 phases across different compositions. The present work provides a basis for thermodynamic modeling of hydrogenation in multicomponent C14 alloys and will contribute to the efficient design of hydrogen storage materials based on C14 alloys. English Pergamon Press Ltd. Thermodynamic modeling of hydrogenation of C14 TiMnx alloys Article 10.1016/j.calphad.2025.102871 1 Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, v.91 Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 91 N scie scopus 001566979900001 2-s2.0-105014805756 Thermodynamics Chemistry, Physical Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Thermodynamics Chemistry Materials Science Metallurgy & Metallurgical Engineering Article TI-H SYSTEM SORPTION PROPERTIES METAL-HYDRIDES STORAGE PHASE STABILITY NI TOTAL-ENERGY CALCULATIONS Metal hydrides TiMn 2 Pressure-composition isotherm CALPHAD AB2 Hydrogen storage