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Theoretical prediction of the electronic and thermodynamic properties of YN-ZrN solid solutions
(International Journal of Quantum Chemistry, 2018)
Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material
(Springer/Plenum Publishers, 2018-05)
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear ...
A new model for lipid monolayer and bilayers based on thermodynamics of irreversible processes
(Public Library of Science, 2019-04)
Lipid monolayers are used as experimental model systems to study the physical chemical properties of biomembranes. With this purpose, surface pressure/area per molecule isotherms provide a way to obtain information on ...
Dft-cef approach for the thermodynamic properties and volume of stable and metastable al–ni compounds
(Multidisciplinary Digital Publishing Institute, 2020-08)
The Al–Ni system has been intensively studied both experimentally and theoretically. Previous first-principles calculations based on density-functional theory (DFT) typically investigate the stable phases of this system ...
Thermodynamic properties of Pt nanoclusters: an ab initio study
(Centro Atómico Bariloche, 2019)
Nanoparticles (NPs) and subnanometer clusters exhibit novel physical andchemical properties that differ significantly from their counterpart bulkmaterials. This is mainly originatedfrom the large fraction of subordinated ...
Vibrational properties of tellurium tetrachloride
(De Gruyter, 2014-06-02)
On the basis of the most recently reported spectroscopic data on vibrational modes in TeCl4 and structural parameters of TeCl4, an estimation of its main force constants complemented with the calculation of mean amplitudes ...
Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
(Walter de Gruyter GmbHUnited States, 2022)
Fundamental material properties of the 2LiBH4-MgH2 reactive hydride composite for hydrogen storage: (I) Thermodynamic and heat transfer properties
(MDPI, 2018-04)
Thermodynamic and heat transfer properties of the 2LiBH4-MgH2 composite (Li-RHC) system are experimentally determined and studied as a basis for the design and development of hydrogen storage tanks. Besides the determination ...
Thermodynamics of Small Magnetic Particles
(Molecular Diversity Preservation International, 2017-09-15)
In the present paper, we discuss the interpretation of some of the results of the thermodynamics in the case of very small systems. Most of the usual statistical physics is done for systems with a huge number of elements ...