First-Principles Calculation of Second-Order Elastic Constants and Equations of State for Lithium Azide, LiN3, and Lead Azide, Pb(N3)2

被引：18

作者：

Perger, W. F. ^{[1
]}

机构：

[1] Michigan Tech Univ, Dept Phys, Houghton, MI 49931 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 10期

关键词：

inorganic azides; elastic constants; MOLECULAR-CRYSTALS; FUNCTIONAL THEORY;

D O I：

10.1002/qua.22351

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：

First-principle techniques are used to calculate the second-order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N-3)(2). The bulk modulus is calculated for these systems in two independent ways and results compared. The Hartree-Fock potential and density-functional theory are used for the exchange correlation with different basis sets to examine the effects of each on the elastic constants and bulk modulus. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1916-1922, 2010

引用

页码：1916 / 1922

页数：7

共 13 条

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Int J Quant Chem, 3 (615):
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[3] First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3
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CHEMICAL PHYSICS LETTERS, 2010, 493 (4-6) : 263 - 268
[4] LEAD AZIDE, PB(N3)2 (FORM II)
不详
ANALYTICAL CHEMISTRY, 1956, 28 (11) : 1792 - 1793
[5] LEAD AZIDE, PB(N3)2 (FORM I)
HATTORI, K
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ANALYTICAL CHEMISTRY, 1956, 28 (11) : 1791 - 1792
[6] Model of detonation of lead azide (Pb(N3)2) with regard to fracture
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Int J Fract, 2 (197-205):
[7] Research on Detonation Growth of Lead Azide (Pb(N3)2) Microcharge
Yan, Nan
He, Ai-Jun
Geng, Wan-Jun
JOURNAL OF ENERGETIC MATERIALS, 2013, 31 (02) : 156 - 163
[8] Model of detonation of lead azide (Pb(N3)2) with regard to fracture
Dyukarev, EA
Knyazeva, AG
INTERNATIONAL JOURNAL OF FRACTURE, 1999, 100 (02) : 197 - 205
[9] Model of detonation of lead azide (Pb(N3)2) with regard to fracture
E.A. Dyukarev
A.G. Knyazeva
International Journal of Fracture, 1999, 100 : 197 - 205
[10] Research on Detonation Growth of Lead Azide (Pb(N3)2) Microcharge (vol 31, pg 156, 2013)
Yan, Nan
He, Ai-Jun
Geng, Wan-Jun
JOURNAL OF ENERGETIC MATERIALS, 2013, 31 (04) : 314 - 314

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