التفاصيل البيبلوغرافية
| العنوان: |
Metastable aluminum boride: density functional theory study of prerequisites of formation. |
| المؤلفون: |
Flyagina, Irina S., Markov, Alexander A., Malkin, Alexander I., Popov, Dmitry A., Chuvildeev, Vladimir N. |
| المصدر: |
International Journal of Quantum Chemistry; 11/15/2023, Vol. 123 Issue 22, p1-8, 8p |
| مصطلحات موضوعية: |
DENSITY functional theory, HEAT of formation, PROPELLANTS, ALUMINUM, BORIDES, SUPERSATURATED solutions, ALUMINUM powder, BORON |
| مستخلص: |
Aluminum borides have significant practical interest as energetic additives to fuels, explosives and propellants due to their favorable thermodynamic and kinetic characteristics. Density functional theory calculations with periodic boundary conditions have been performed to evaluate the enthalpy of formation of two aluminum borides: the well‐known aluminum diboride AlB2 and the metastable Al1.28B phase, which precedes the formation of AlB2 during heat treatment of mechanically activated composite aluminum‐boron powders, as well as aluminum ion‐implanted with boron. The calculated formation enthalpy of AlB2 is −3.6 kcal/mol, which agrees well with estimates from literature. The enthalpy of formation of Al1.28B, calculated for the first time, is 4.8 ± 0.4 kcal/mol. To understand the prerequisites for the formation of Al1.28B observed in experiments, the enthalpy of formation of supersaturated solid solutions of B in Al has been evaluated. The reasons for the preferential formation of the metastable Al1.28B phase over the thermodynamically stable AlB2 phase are discussed. [ABSTRACT FROM AUTHOR] |
|
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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 |
