Thermodynamic properties of TiC nanowire from first principles

Autor:	Reza Jafari, Najmeh Delavari, Mahmoud Jafari, Ashkan Shekaari
Rok vydání:	2019
Předmět:	Materials science Titanium carbide Specific heat Spatial expansion Nanowire Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 010406 physical chemistry 0104 chemical sciences chemistry.chemical_compound symbols.namesake chemistry symbols Free energies Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Debye
Zdroj:	Journal of Thermal Analysis and Calorimetry. 138:1167-1173
ISSN:	1588-2926 1388-6150
DOI:	10.1007/s10973-019-08280-y
Popis:	We have investigated the thermodynamic properties of titanium carbide (TiC) nanowire within the framework of density functional theory and quasi-harmonic approximation via calculating the temperature dependence of a number of thermodynamic quantities including entropy, number of microstates, total and free energies, and specific heat. The level of disorder of the nanowire has been found to be larger than that of the bulk mainly due to expansion in only one direction, which accordingly results in acquiring more spatial degrees of freedom. A linear function of temperature has been also found for the low-temperature specific heat of the nanowire being in a remarkable agreement with the general $$T^{\text{n}}$$ -law for Debye systems. Results firmly establish a direct correlation between the spatial expansion of a TiC compound and its low-temperature specific heat and entropy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::de1a55701356d6c0077885758c60e10d https://doi.org/10.1007/s10973-019-08280-y Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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