Periodic Hartree-Fock study of the elasticity of pentaerythritol tetranitrate

被引：6

作者：

Brand, HV ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Div Appl Phys, Los Alamos, NM 87545 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 418卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.11.026

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：

We present a study of the pentaerythritol. tetranitrate energetic material by means of the ab initio all-electron periodic Hartree-Fock quantum mechanical method with the STO-3G basis set. Our calculations yield the equilibrium lattice vectors a(0) and c(0), the symmetry-preserving elastic constants (C-11 + C-12), C-33, and C-13, the bulk modulus B, and the linear moduli B. and B,. With regards to experiment, the average deviation of the calculated lattice vectors is 1% and that of the calculated elastic constants and moduli is 7.4%. In particular, the calculated bulk modulus 9.38 GPa agrees with experiment within 4.8%. Published by Elsevier B.V.

引用

页码：428 / 432

页数：5

共 30 条

[1] High-precision, all-electron, full-potential calculation of the equation of state and elastic constants of corundum [J].

Boettger, JC .

PHYSICAL REVIEW B, 1997, 55 (02) :750-756

[2] All-electron full-potential calculation of the electronic band structure, elastic constants, and equation of state for graphite [J].

Boettger, JC .

PHYSICAL REVIEW B, 1997, 55 (17) :11202-11211

[3] THE CRYSTAL STRUCTURE OF PENTAERYTHRITOL TETRANITRATE [J].

BOOTH, AD ;

LLEWELLYN, FJ .

JOURNAL OF THE CHEMICAL SOCIETY, 1947, (JUN) :837-846

[4] Ab initio all-electron periodic Hartree-Fock study of hydrostatic compression of pentaerythritol tetranitrate [J].

Brand, HV .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (28) :13668-13675

[5] Theoretical and experimental study of the vibrational spectra of the α, β, and δ phases of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) [J].

Brand, HV ;

Rabie, RL ;

Funk, DJ ;

Diaz-Acosta, I ;

Pulay, P ;

Lippert, TK .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (41) :10594-10604

[6] THEORETICAL AND INELASTIC NEUTRON-SCATTERING STUDIES OF TETRAETHYLAMMONIUM CATION AS A MOLECULAR-SIEVE TEMPLATE [J].

BRAND, HV ;

CURTISS, LA ;

ITON, LE ;

TROUW, FR ;

BRUN, TO .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04) :1293-1301

[7] COMPUTATIONAL STUDIES OF ACID SITES IN ZSM-5 - DEPENDENCE ON CLUSTER SIZE [J].

BRAND, HV ;

CURTISS, LA ;

ITON, LE .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (19) :7725-7732

[8] AB-INITIO MOLECULAR-ORBITAL CLUSTER STUDIES OF THE ZEOLITE ZSM-5 .1. PROTON AFFINITIES [J].

BRAND, HV ;

CURTISS, LA ;

ITON, LE .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (49) :12773-12782

[9] PENTAERYTHRITOL TETRANITRATE II - ITS CRYSTAL-STRUCTURE AND TRANSFORMATION TO PETN I - AN ALGORITHM FOR REFINEMENT OF CRYSTAL-STRUCTURES WITH POOR DATA [J].

CADY, HH ;

LARSON, AC .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1975, 31 (JUL15) :1864-&

[10] QUANTUM-MECHANICAL HARTREE-FOCK SELF-CONSISTENT-FIELD STUDY OF THE ELASTIC-CONSTANTS AND CHEMICAL BONDING OF MGF2 (SELLAITE) [J].

CATTI, M ;

PAVESE, A ;

DOVESI, R ;

ROETTI, C ;

CAUSA, M .

PHYSICAL REVIEW B, 1991, 44 (08) :3509-3517

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