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International Journal of Energetic Materials and Chemical Propulsion

Published 6 issues per year

ISSN Print: 2150-766X

ISSN Online: 2150-7678

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 0.7 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 0.7 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.1 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00016 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.18 SJR: 0.313 SNIP: 0.6 CiteScore™:: 1.6 H-Index: 16

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VIBRATIONAL AND THERMODYNAMIC PROPERTIES OF 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE (TATB): COMPARISON OF EXCHANGE-CORRELATION FUNCTIONALS IN DENSITY FUNCTIONAL THEORY

Volume 14, Issue 6, 2015, pp. 519-547
DOI: 10.1615/IntJEnergeticMaterialsChemProp.2015013324
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ABSTRACT

Vibrational and thermodynamic properties of TATB have been investigated within the quasiharmonic approximation and density functional theory using three exchange-correlation functionals: local density approximation (LDA), generalized gradient approximation (GGA), and GGA with an empirical van der Waals correction (GGA + vdW). We find that GGA provides a reasonable description of only the heat capacity and thermal expansion, while it fails to reproduce the experimental bulk modulus and volume. Van der Waals correction improves the lattice constants, volume, and bulk modulus, but it fails badly in describing thermal expansion and heat capacity. In contrast, LDA accurately describes all the thermodynamic properties of TATB considered here. For example, the equilibrium volume calculated with LDA is only 4.6% smaller than the experimental value after including vibrational contributions. It is therefore essential to include phonon contributions when comparing the calculated volume with experimental data at ambient conditions. We show that an accurate equation of state of TATB is obtained by simply multiplying the volume calculated with LDA by a factor of 1.046, because LDA predicts the bulk modulus well in the entire pressure range. Therefore, LDA is a satisfactory exchange-correlation functional for TATB because only LDA correctly predicts the volume dependence of vibrational frequencies. All calculations exhibit an abrupt change of the compressibility at a critical pressure, Pc ~ 0.5−1.0 GPa. Below Pc, the volume reduction by pressure is mainly due to the lattice contraction along the c axis, whereas above Pc the lattice contracts significantly along all three axes.

CITED BY
  1. Yan Bao-Luo, Qin Han, He Zong-Kui, Wei Yun, Chang Kun, Guo Bo-Lin, Tang Bin, Fan Dai-He, Liu Qi-Jun, Vibrational assignments and thermodynamic properties of triclinic TATB, Physica B: Condensed Matter, 546, 2018. Crossref

  2. Fan Hang, He Guan-Song, Yang Zhi-Jian, Nie Fu-De, Chen Peng-Wan, Theoretical study of interface thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene based polymer bonded explosives, Acta Physica Sinica, 68, 10, 2019. Crossref

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