First-principles calculations of solid-phase enthalpy of formation of energetic materials
Abstract The solid-phase enthalpy of formation (∆H f, solid ) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H f, gas ) and sublimation enthalpy (∆H sub ). Here, the standard ∆H f, solid of energetic materials is directly obtained from density functional th...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01544-9 |
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| Summary: | Abstract The solid-phase enthalpy of formation (∆H f, solid ) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H f, gas ) and sublimation enthalpy (∆H sub ). Here, the standard ∆H f, solid 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 f, solid 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 f, solid for the DFT method is 39 kJ mol−1 (or 9.3 kcal mol−1) referring to the literature. Our demonstration raises prospects for first-principles prediction of the properties of energetic materials, and the proposed method for ∆H f, solid calculation is also promising for other materials. |
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| ISSN: | 2399-3669 |