Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine

被引：16

作者：

Conroy, M. W. ^{[1
]}

Oleynik, I. I. ^{[1
]}

Zybin, S. V. ^{[2
]}

White, C. T. ^{[3
]}

机构：

[1] Univ S Florida, Dept Phys, Tampa, FL 33620 USA

[2] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

[3] USN, Res Lab, Washington, DC 20375 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2008年 / 104卷 / 11期

关键词：

D O I：

10.1063/1.3031216

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory. The equilibrium properties of alpha-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state (EOS), have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of alpha-RDX by performing uniaxial compressions normal to several low-index planes, {100}, {010}, {001}, {110}, {101}, {011}, and {111}, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of alpha-RDX under shock loading. (c) 2008 American Institute of Physics.

引用

收藏

页数：5

相关论文

共 32 条

[1]

Baer B.J., 1990, High Press Res, V2, P99, DOI DOI 10.1080/08957959008201441

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Ab initio study of compressed 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-hexanitrohexaazaisowurzitane (CL-20), 2,4,6-trinitro-1,3,5-benzenetriamine (TATB), and pentaerythritol tetranitrate (PETN) [J].

Byrd, Edward F. C. ;

Rice, Betsy M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (06) :2787-2796

[4] An ab initio study of solid nitromethane, HMX, RDX, and CL20: Successes and failures of DFT [J].

Byrd, EFC ;

Scuseria, GE ;

Chabalowski, CF .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (35) :13100-13106

[5] CRYSTAL-STRUCTURE OF CYCLOTRIMETHYLENE-TRINITRAMINE [J].

CHOI, CS ;

PRINCE, E .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1972, B 28 (SEP15) :2857-&

[6] High-pressure vibrational spectroscopy of energetic materials: Hexahydro-1,3,5-trinitro-1,3,5-triazine [J].

Ciezak, Jennifer A. ;

Jenkins, Timothy A. ;

Liu, Zhenxian ;

Hemley, Russell J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (01) :59-63

[7] First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate [J].

Conroy, M. W. ;

Oleynik, I. I. ;

Zybin, S. V. ;

White, C. T. .

PHYSICAL REVIEW B, 2008, 77 (09)

[8] First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX) [J].

Conroy, M. W. ;

Oleynik, I. I. ;

Zybin, S. V. ;

White, C. T. .

JOURNAL OF APPLIED PHYSICS, 2008, 104 (05)

[9] Explosives under pressure -: the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction [J].

Davidson, Alistair J. ;

Oswald, Iain D. H. ;

Francis, Duncan J. ;

Lennie, Alistair R. ;

Marshall, William G. ;

Millar, David I. A. ;

Pulham, Colin R. ;

Warren, John E. ;

Cumming, Adam S. .

CRYSTENGCOMM, 2008, 10 (02) :162-165

[10] SHOCK RESPONSE OF PENTAERYTHRITOL TETRANITRATE SINGLE-CRYSTALS [J].

DICK, JJ ;

MULFORD, RN ;

SPENCER, WJ ;

PETTIT, DR ;

GARCIA, E ;

SHAW, DC .

JOURNAL OF APPLIED PHYSICS, 1991, 70 (07) :3572-3587

← 1 2 3 4 →