Novel phase transformation in ZnO nanowires under tensile loading
Novel phase transformation in ZnO nanowires under tensile loading
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DOI：
10.1103/physrevlett.97.105502
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发表时间：
2006-09-08
影响因子：
8.6
通讯作者：
Limpijumnong, Sukit
中科院分区：
文献类型：
--
作者：
Kulkarni, Ambarish J.;Zhou, Min;Limpijumnong, Sukit
我们预测了在单轴拉伸载荷下，[0110]取向ZnO纳米线从纤锌矿到类石墨（P6(3)/mmc）六边形结构的先前未知的相变。分子动力学模拟和第一性原理计算表明，在这种加载条件下，这种结构对应于ZnO的焓面上的一个明显的最小值。这种转变是可逆的，迟滞耗散水平为0.16 J/m(3)，并且随着弹性拉伸，赋予纳米线恢复伪弹性应变高达15%的能力。
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%.