First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate
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First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate
First-principles density functional theory DFT calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate PETN-I , a crystalline energetic material. The isotropic equation of state EOS for hydrostatic compression has been extended to include uniaxial compressions in the 100 , 010 , 001 , 110 , 101 , 011 , and 111 crystallographic directions up to a comp...
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First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.77.094107