Simulations of High-Pressure Phases in RDX

被引：108

作者：

Munday, Lynn B. ^{[1
,2
]}

Chung, Peter W. ^{[1
]}

Rice, Betsy M. ^{[1
]}

Solares, Santiago D. ^{[2
]}

机构：

[1] USA, Res Lab, Aberdeen Proving Ground, MD 21005 USA

[2] Univ Maryland, Dept Mech Engn, College Pk, MD 20742 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 15期

关键词：

MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; CYCLOTRIMETHYLENE TRINITRAMINE; SINGLE-CRYSTALS; FORCE-FIELD; PENTAERYTHRITOL;

D O I：

10.1021/jp112042a

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：

Using a fully flexible molecular potential in equilibrium molecular dynamics simulations, we study the alpha-and gamma-polymorphs of the energetic molecular crystal hexahydro-1,3,5-trinitro-s-triazine (RDX), their respective properties, and the conditions that contribute to the stress-induced gamma -> alpha solid-solid phase transition mechanisms. We find the pressure-dependent atomic structure, mechanical properties, and transition behavior to be described reasonably well. Uniaxial deformation of alpha-RDX along the crystal axes is shown to result in three different crystal responses where compression of the c-axis results in the alpha -> gamma transition, compression of the b-axis causes a transition with resulting structure similar to stacking faults observed by Cawkwell et al. [J. Appl. Phys. 2010, 107, 063512], and no transitions are observed for compression of the a-axis.

引用

页码：4378 / 4386

页数：9

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