Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

被引：34

作者：

Steele, Brad A. ^{[1
]}

Clarke, Samantha M. ^{[1
]}

Kroonblawd, Matthew P. ^{[1
]}

Kuo, I-Feng W. ^{[1
]}

Pagoria, Philip. F. ^{[1
]}

Tkachev, Sergey N. ^{[2
]}

Smith, Jesse S. ^{[3
]}

Bastea, Sorin ^{[1
]}

Fried, Laurence E. ^{[1
]}

Zaug, Joseph M. ^{[1
]}

Stavrou, Elissaios ^{[1
]}

Tschauner, Oliver ^{[4
]}

机构：

[1] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, POB 808 L-350, Livermore, CA 94550 USA

[2] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA

[3] Argonne Natl Lab, Xray Sci Div, High Pressure Collaborat Access Team, 9700 S Cass Ave, Argonne, IL 60439 USA

[4] Univ Nevada, Dept Geosci, Las Vegas, NV 89134 USA

来源：

APPLIED PHYSICS LETTERS | 2019年 / 114卷 / 19期

关键词：

CRYSTAL-STRUCTURE; AB-INITIO; 2ND-HARMONIC GENERATION; MOLECULAR-DYNAMICS; 1ST-PRINCIPLES; PLANE; CELLS;

D O I：

10.1063/1.5091947

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

引用

页数：5

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