Novel phase transformation in ZnO nanowires under tensile loading

被引：170

作者：

Kulkarni, Ambarish J.

Zhou, Min ^{[1
]}

Sarasamak, Kanoknan

Limpijumnong, Sukit

机构：

[1] Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA

[2] Suranaree Univ Technol, Sch Phys, Nakhon Ratchasima, Thailand

[3] Natl Synchrotron Res Ctr, Nakhon Ratchasima, Thailand

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 10期

关键词：

D O I：

10.1103/PhysRevLett.97.105502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We predict a previously unknown phase transformation from wurtzite to a graphitelike (P6(3)/mmc) hexagonal structure in [0110]-oriented ZnO nanowires under uniaxial tensile loading. Molecular dynamics simulations and first principles calculations show that this structure corresponds to a distinct minimum on the enthalpy surfaces of ZnO for such loading conditions. This transformation is reversible with a low level of hysteretic dissipation of 0.16 J/m(3) and, along with elastic stretching, endows the nanowires with the ability to recover pseudoelastic strains up to 15%.

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页数：4

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共 28 条

[11] HARTREE-FOCK STUDY OF PHASE-CHANGES IN ZNO AT HIGH-PRESSURE [J].

JAFFE, JE ;

HESS, AC .

PHYSICAL REVIEW B, 1993, 48 (11) :7903-7909

[12] LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO [J].

Jaffe, JE ;

Snyder, JA ;

Lin, ZJ ;

Hess, AC .

PHYSICAL REVIEW B, 2000, 62 (03) :1660-1665

[13] Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures [J].

Karzel, H ;

Potzel, W ;

Kofferlein, M ;

Schiessl, W ;

Steiner, M ;

Hiller, U ;

Kalvius, GM ;

Mitchell, DW ;

Das, TP ;

Blaha, P ;

Schwarz, K ;

Pasternak, MP .

PHYSICAL REVIEW B, 1996, 53 (17) :11425-11438

[14] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[15]

Kulkarni A., UNPUB

[16] Surface-effects-dominated thermal and mechanical responses of zinc oxide nanobelts [J].

A. J. Kulkarni ;

M. Zhou .

Acta Mechanica Sinica, 2006, 22 (3) :217-224

[17] Size-dependent thermal conductivity of zinc oxide nanobelts [J].

Kulkarni, AJ ;

Zhou, M .

APPLIED PHYSICS LETTERS, 2006, 88 (14)

[18] Orientation and size dependence of the elastic properties of zinc oxide nanobelts [J].

Kulkarni, AJ ;

Zhou, M ;

Ke, FJ .

NANOTECHNOLOGY, 2005, 16 (12) :2749-2756

[19] First-principles study of the wurtzite-to-rocksalt homogeneous transformation in ZnO: A case of a low-transformation barrier [J].

Limpijumnong, S ;

Jungthawan, S .

PHYSICAL REVIEW B, 2004, 70 (05) :054104-1

[20] Theoretical study of the relative stability of wurtzite and rocksalt phases in MgO and GaN [J].

Limpijumnong, S ;

Lambrecht, WRL .

PHYSICAL REVIEW B, 2001, 63 (10) :11