First-principles calculations of solid-phase enthalpy of formation of energetic materials.
Journal:
Communications chemistry
Published Date:
May 10, 2025
Abstract
The solid-phase enthalpy of formation (∆H) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H) and sublimation enthalpy (∆H). Here, the standard ∆H of energetic materials is directly obtained from density functional theory (DFT) calculations by computing the enthalpy difference between the solid-phase energetic material and its constituent elements in their reference states. To reduce the errors in DFT calculations, a concept of isocoordinated reaction is introduced, i.e., the reference states are selected based on the coordination numbers of all atoms in the energetic material. This DFT method for ∆H calculation does not require experimental input, data fitting, or machine learning. For more than 150 energetic materials collected from the literature, the mean absolute error (MAE) of ∆H for the DFT method is 39 kJ mol (or 9.3 kcal mol) referring to the literature. Our demonstration raises prospects for first-principles prediction of the properties of energetic materials, and the proposed method for ∆H calculation is also promising for other materials.
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