To look for high energy density materials (HEDM), the relationships between the structures and the performances of polynitroadamantanes (PNAs) were studied. The assigned infrared spectra of PNAs obtained at the density functional theory (DFT) B3LYP/6-31G level were used to compute the thermodynamic properties on the basis of the principle of statistical thermodynamics. The thermodynamic properties are linearly related with the number of nitro groups as well as with the temperatures. Detonation properties of PNAs were evaluated by using the Kamlet-Jacobs equation based on the calculated densities and heats of formation for titled compounds, and it is found that only when the number of nitro groups of PNA is equal to or more than eight can it be possible for PNAs to be used as HEDMs. The relative stabilities of PNAs were studied by the pyrolysis mechanism using the UHF-PM3 method. The homolysis of the C-NO2 bond is predicted to be the initial step of thermal decomposition. The activation energies (Ea) for the homolysis decrease with the number of nitro groups being increased on the whole. The stability order of dinitroadamantane isomers derived from the interactions among nitro groups is consistent with what is determined by Ea. The relations between the Ea's and the electronic structure parameters were discussed. In combination with the stability, PNA (1,2,3,4,5,6,7,8,9,10-) is recommended as the target of HEDM with insensitivity.

-This paper presents a thorough literature review of the powder-based electron beam additive manufacturing (EBAM) technology. EBAM, a relatively new additive manufacturing (AM) process, can produce full-density metallic parts directly from the electronic data of the designed part geometry. EBAM has gained broad attentions from different industries such as aerospace and biomedical, with great potential in a variety of applications. The paper first introduces the general aspects of EBAM. The unique characteristics, advantages and challenges of EBAM are then presented. Moreover, the hub of this paper includes extensive discussions of microstructures, mechanical properties, geometric attributes, which impact the application ranges of EBAM parts, with focus on commonly used titanium alloys (in particular, Ti-6Al-4V). In the end, modeling efforts and process metrology of the EBAM process are discussed as well.

This paper presents a thorough literature review of the powder-based electron beam additive manufacturing (EBAM) technology. EBAM, a relatively new additive manufacturing (AM) process, can produce full-density metallic parts directly from the electronic data of the designed part geometry. EBAM has gained broad attentions from different industries such as aerospace and biomedical, with great potential in a variety of applications. The paper first introduces the general aspects of EBAM. The unique characteristics, advantages and challenges of EBAM are then presented. Moreover, the hub of this paper includes extensive discussions of microstructures, mechanical properties, geometric attributes, which impact the application ranges of EBAM parts, with focus on commonly used titanium alloys (in particular, Ti-6Al-4V). In the end, modeling work of the EBAM process is discussed as well.

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Density Functional Theory (DFT) was employed to study the geometries, electronic structures, infrared vibrational spectra, and thermodynamic properties of seven isomeric cyclic nitramines of C 6 H 10 N 8 O 8 (i.e., TNAD and its six isomers) at the B3LYP/6-31G* level of theory. The experimental results available for TNAD were used to determine the reliability of the DFT method for generating structural and IR spectroscopic values for these molecular systems. The relative stabilities of the conformers were evaluated from the energy differences of the structures. Detonation properties of various conformers were evaluated using the Kamlet-Jacobs equations, and it was found that all the calculated results are comparable to the available experimental data. In addition, the calculated results demonstrate that all title compounds can be used as excellent propellant ingredients.