Influence of Se doping on recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method

نویسندگان

چکیده

In the present work, structural and hitherto unexplored thermal mechanical properties of NaInS2-xSex (x = 0, 0.5, 1.0, 1.5 2.0) compounds have been studied using density functional theory. Besides, elastic anisotropy indices hardnesses investigated as Se content is varied. The stability all under study has confirmed. ratio shear to bulk modulus (G/B) low suggesting that 0.5 1.5) exhibit damage tolerant (ductility) while rest compositions are brittle in nature. predicted hardness (H) values also influenced with following order: H (NaInSSe) > (NaInS2) (NaInSe2) (NaInS1.5Se0.5) (NaInS0.5Se1.5). All anisotropic indicate Mulliken bond population analysis suggests degree covalency In-S/Se bonds decreases when S substituted by Se. origin Debye temperature (?D) minimum conductivity (Kmin) successfully explained considering mean atomic weight (M/n) average strength compounds. Temperature dependence heat capacities (Cv,Cp) linear expansion coefficient (?) estimated quasi-harmonic model discussed. Kmin, ?D ? behavior clearly can be used promising barrier coating materials for high applications.

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ژورنال

عنوان ژورنال: Materials today communications

سال: 2021

ISSN: ['2352-4928']

DOI: https://doi.org/10.1016/j.mtcomm.2020.101988