High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

被引：14

作者：

Konar, Sumit ^{[1
,2
]}

Michalchuk, Adam A. L. ^{[1
,2
,4
]}

Sen, Nilgun ^{[1
,2
,5
]}

Bull, Craig L. ^{[3
]}

Morrison, Carole A. ^{[1
,2
]}

Pulham, Colin R. ^{[1
,2
]}

机构：

[1] Univ Edinburgh, EaStCHEM Sch Chem, Kings Bldg,David Brewster Rd, Edinburgh EH9 3FJ, Midlothian, Scotland

[2] Univ Edinburgh, Ctr Sci Extreme Condit, Kings Bldg,David Brewster Rd, Edinburgh EH9 3FJ, Midlothian, Scotland

[3] STFC Rutherford Appleton Lab, ISIS Neutron & Muon Facil, Didcot OX11 0QX, Oxon, England

[4] BAM Fed Inst Mat Res & Testing, Richard Willstaetter Str 11, D-12489 Berlin, Germany

[5] Turkish Natl Police Acad, Inst Forens Sci, Ankara, Turkey

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2019年 / 123卷 / 43期

基金：

英国工程与自然科学研究理事会;

关键词：

MOLECULAR-CRYSTALS; AB-INITIO; HMX; DECOMPOSITION; SPECTROSCOPY; INITIATION; MECHANISM; RAMAN; BETA;

D O I：

10.1021/acs.jpcc.9b07658

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A high-pressure neutron diffraction study was conducted on polycrystalline samples of the two known polymorphs of 2,4,6-trinitrotoluene [monoclinic (m) and orthorhombic (o) TNT] under hydrostatic conditions. Isothermal equations of state were obtained for both polymorphic forms. Neither polymorph was observed to undergo a phase transition in the pressure region 0-5 GPa, with both polymorphs displaying smooth compression behavior across the pressure range. This differs somewhat from previous X-ray diffraction and Raman spectroscopy investigations in which discontinuities were observed in the P-V curves and spectral changes were reported at similar to 2 GPa. The high-pressure response of these materials is supported by dispersion-corrected density functional theory calculations which, while overestimating the experimental bulk moduli, give excellent agreement with the observed smooth compression response of both phases.

引用

页码：26095 / 26105

页数：11

共 28 条

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