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cond-mat.mtrl-sci2025
DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings
M. I. A. Tanim, C. Talukder, S. S. Saif +5
The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanica…
cond-mat.mtrl-sci2024
Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study
M. I. Naher, M. Montasir, M. Y. H. Khan +6
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density function…
cond-mat.mtrl-sci2024
DFT exploration of novel direct band gap semiconducting halide double perovskites, A2AgIrCl6 (A = Cs, Rb, K), for solar cells application
M. A. Rayhan, M. M. Hossain, M. M. Uddin +2
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could…