Metastable aluminum boride: density functional theory study of prerequisites of formation

Flyagina, I.S.; Markov, A.A.; Malkin, A.I.; Popov, D.A.; Chuvildeev, V.N.

Авторы: Flyagina Irina S., Markov Alexander A., Malkin Alexander I., Popov Dmitry A., Chuvildeev Vladimir N.
Журнал: International Journal of Quantum Chemistry
Год издания: 2023
Издательство: John Wiley & Sons Inc.
Местоположение издательства: United States
DOI: 10.1002/qua.27219
Аннотация: 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 formationof 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.
Добавил в систему: Флягина Ирина Сергеевна

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