Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations

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	Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations
	L. Y. Lu; X. L. Zhou; X. R. Chen
	2012
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	407 期号:19 页码:3996-4000
摘要	The molecular dynamics simulations (MD) are used to calculate the structural, vibrational and thermodynamic properties of pentaerythritol (PE) crystal up to 4 GPa. The pressure effect for the cell volume, lattice constants, and molecular geometry of solid PE are presented and discussed. It is observed that the C-C bonds has maximum variation, followed by C-H and C-O bonds, which means decomposition of the initial explosion may begin with the C-C bonds. The vibrational frequencies at ambient conditions slightly more than experimental results, and the pressure-induced frequency shifts of these modes are discussed. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[lu, lai-yu; zhou, xiao-lin] sichuan normal univ, coll phys & elect engn, chengdu 610101, peoples r china. [lu, lai-yu; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;lu, ly (reprint author), sichuan normal univ, coll phys & elect engn, chengdu 610101, peoples r china.;yjjlly@126.com
关键词	Molecular Dynamics High Pressure High Explosives Vibrational Properties Neutron-diffraction Force-field X-ray Raman Refinement Crystals Compass Spectra Nitrate Wave
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60138
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Y. Lu,X. L. Zhou,X. R. Chen. Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations[J]. Physica B-Condensed Matter,2012,407(19):3996-4000.
APA	L. Y. Lu,X. L. Zhou,&X. R. Chen.(2012).Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations.Physica B-Condensed Matter,407(19),3996-4000.
MLA	L. Y. Lu,et al."Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations".Physica B-Condensed Matter 407.19(2012):3996-4000.