Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX

Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX
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发表时间：
2013-08
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通讯作者：
L. Munday;P. Chung
L. Munday;P. Chung
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其他
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作者：
L. Munday;P. Chung

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摘要：本参考手册提供了使用大规模原子/分子大规模并行模拟器（LAMMPS）分子动力学模拟器确定对高能分子晶体RDX中的位错建模至关重要的原子材料特性的说明。通过描述LAMMPS输入文件和Linux shell脚本提供了详细的程序，用于确定材料的性质，如弹性常数，最小化的晶体结构，从各种加载条件和广义堆垛层错能量表面的最小化的结构。还提供了用于对仿真数据进行后处理的Matlab脚本的详细描述。这些程序非常适合于分子晶体，其中滑移面上的空间相互作用可以阻碍位错运动。所有LAMMPS输入和输出文件、shell脚本和用于后处理的Matlab文件都可以在https://arlpartners2.arl.army.mil/hsai/projects/mesoscale/files/LAMMPS_RDX_GSFsurf.tar.gz下载。
Abstract : This reference manual provides instructions for determining atomistic material properties important for modeling dislocations in the energetic molecular crystal RDX using the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics simulator. Detailed procedures are provided by describing LAMMPS input files and Linux shell scripts used for determining material properties such as elastic constants, minimized crystal structures from various loading conditions and generalized stacking fault energy surfaces of the minimized structures. Detailed descriptions of Matlab scripts are also provided for post-processing the simulation data. These procedures are well suited to molecular crystals where steric interactions across the slip plane can impede dislocation motion. All LAMMPS input and output files, shell scripts, and Matlab files for post-processing are available for download at: https://arlpartners2.arl.army.mil/hsai/projects/mesoscale/files/LAMMPS_RDX_GSFsurf.tar.gz.