Stevens Lewis L, Eckhardt Craig J
Department of Chemistry, Center for Materials Research and Analysis, University of Nebraska-Lincoln, 68588-0304, USA.
J Chem Phys. 2005 May 1;122(17):174701. doi: 10.1063/1.1883627.
By scattering from a variety of acoustic phonons, a complete stiffness tensor has been determined for crystalline beta-HMX. The results are compared with recent experimental and theoretical determinations of the elastic constants and bulk modulus. Reasons for disagreement are discussed in terms of experimental limitations and anharmonic effects. The observed ordering of stiffness constants, C(11) (18.4 GPa), C(22) (14.4 GPa), and C(33) (12.4 GPa), is qualitatively associated with physical phenomena including cleavage planes, patterns in crystal growth, and molecular packing. This interpretation is further corroborated by the linear compressibilities plotted in three crystallographic planes. The Voigt-Reuss-Hill bulk and shear moduli were found to be 9.9 and 3.7 GPa, respectively. The elasticity of beta-HMX is also discussed in relation to proposed mechanisms for the initiation of detonation.
通过与各种声学声子的散射,已确定了晶体β-奥克托今的完整刚度张量。将结果与最近关于弹性常数和体积模量的实验和理论测定结果进行了比较。根据实验限制和非谐效应讨论了存在分歧的原因。观察到的刚度常数顺序,C(11)(18.4吉帕)、C(22)(14.4吉帕)和C(33)(12.4吉帕),在定性上与包括解理面、晶体生长模式和分子堆积在内的物理现象相关。在三个晶面绘制的线性压缩率进一步证实了这一解释。发现Voigt-Reuss-Hill体积模量和剪切模量分别为9.9吉帕和3.7吉帕。还讨论了β-奥克托今的弹性与爆轰引发的提议机制的关系。