Thermodynamic Feasibility of Potential Nano-energetic Systems based on Metal Oxynitride

A computational study was undertaken with the objective of identifying the nano-energetic systems containing aluminum as fuel and metal oxynitrides as oxidizer, aiming to achieve an exothermic reaction characterized by the maximum values of gas generation, adiabatic combustion temperature, and energy release. This research has the potential for development of high-density energetic materials. The choice of the metal oxynitride oxidizer will depend on various factors, including their thermodynamic properties, such as heat of formation, enthalpy of reaction, as well as Gibbs free energy of formation. Additionally, factors such as the particle size, morphology, and surface area of the materials can also affect the reactivity and energy release of the system. Eight systems based on metal oxynitrides were taken for the thermodynamic calculation using a software: THERMO, which works based on minimization of Gibbs free energy, along with HSC Chemistry , for calculating the thermodynamic equilibrium concentrations of reactants and products, corresponding gas generation, temperature, and energy release by varying the fuel to oxidizer ratio. With the favorable stoichiometry, it showed a promising result for perovskite type oxynitride in terms of temperature generation, exceeding 3000 K, while TiNiON showed maximum energy release with the value of -10.69 kJ/cm³, followed by KGeON (-5.2 kJ/cm³), which in addition generates maximum gas release with the value of 1.135 L/g. The outcome for Al-TiNiON system indicates a lack of gas generation but a notably high temperature of 2413 K. This presentation also gives an insight about possible application of energetic system with no gas generation. Using computational methods, it is possible to optimize the parameters of the system to achieve the desired characteristics, such as high energy release and gas generation and develop new nano-energetic materials for a range of applications.