English
español
Please use this identifier to cite or link to this item:
http://hdl.handle.net/10261/162704
Share/Impact:
Statistics |
![]() ![]() ![]() |
|
|
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |||
|
Title: | Thermodynamic and mechanical properties of the rutherfordine mineral based on density functional theory |
Authors: | Colmenero, Francisco ![]() ![]() ![]() |
Issue Date: | 27-Feb-2017 |
Publisher: | American Chemical Society |
Citation: | Journal of Physical Chemistry C 121: 5994-6001 (2017) |
Abstract: | The thermodynamic and mechanical properties of rutherfordine, a uranyl carbonate mineral, were studied by means of first principles calculations based on density functional theory. Thermodynamic properties, including enthalpy, free energy, entropy, heat capacity, and Debye temperature, were evaluated as a function of temperature and compared with experimental data in the 300-700 K range. Our calculations show very good agreement with experimental data, and based on them, the knowledge of these properties is extended to the temperature range from 0 to 1000 K, including the full range of thermal stability (0-700 K). The computed values of the heat capacity, entropy, and free energy at 298 K deviate from the experimental values by about 8, 0.3, and 0.3%, respectively. At 700 K, the corresponding differences remain very small, 3.9, 2.3, and 1.3%, respectively. The equation of state and mechanical properties were also computed. The crystalline structure is seen to be mechanically and dynamically stable. Rutherfordine is shown to be a highly anisotropic and brittle material with a very large compressibility along the direction perpendicular to the sheets characterizing its structure. The computed bulk modulus is very small, B ≈ 20 GPa, in comparison to the values obtained in previous calculations. |
Description: | 8 pags., 3 figs., 8 tabs. |
Publisher version (URL): | http://doi.org/10.1021/acs.jpcc.7b00699 |
URI: | http://hdl.handle.net/10261/162704 |
DOI: | 10.1021/acs.jpcc.7b00699 |
Identifiers: | doi: 10.1021/acs.jpcc.7b00699 issn: 1932-7455 |
Appears in Collections: | (CFMAC-IEM) Artículos |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
jp7b00699_si_001.pdf | 130,17 kB | Adobe PDF | ![]() View/Open | |
Thermodynamic and Mechanical .pdf | 577,81 kB | Adobe PDF | ![]() View/Open |
Show full item record
Review this work
Review this work
Related articles:
WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.