التفاصيل البيبلوغرافية
| العنوان: |
Experimental–computational approach to investigate elastic properties of struvite. |
| المؤلفون: |
Pernal, Katarzyna, Kołodziejczyk, Łukasz, Jiménez Riobóo, Rafael J., Prywer, Jolanta |
| المصدر: |
Journal of Chemical Physics; 6/28/2023, Vol. 158 Issue 24, p1-13, 13p |
| مصطلحات موضوعية: |
ELASTICITY, NANOMECHANICS, YOUNG'S modulus, DENSITY functionals, SINGLE crystals, DENSITY functional theory |
| مستخلص: |
The research presented in the paper concerns the elastic properties of struvite. The article combines theoretical and experimental research. Experimental studies were carried out on struvite single crystals grown in sodium metasilicate gel by single diffusion. This unique method leads to obtaining crystals of sufficiently large size to conduct, for the first time, experimental measurement of elastic properties of monocrystalline struvite. Using the nanoindentation method, the Ez = 29.1 ± 0.7 GPa value of the component of Young's modulus was determined for a struvite single crystal. In addition, the elastic constants C11, C22, and C33 were determined using micro-Brillouin spectroscopy. Theoretical calculations of the abovementioned properties have been carried out by employing density functional theory methods. Scaling of the theoretical elastic constants leads to obtaining good agreement with the experimental values. Values of the Ex and Ey components of the Young's modulus, not available from the experimental nanoindentation technique, have been determined theoretically as 23 GPa and 27 GPa, respectively. Differences in the values of elastic components and Young's modulus components are related to the layered crystal structure of struvite and directional character of the hydrogen-bonding pattern. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Find this article in full text from Scitation.