Kulkarni Ambarish J, Zhou Min, Sarasamak Kanoknan, Limpijumnong Sukit
The George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0405, USA.
Phys Rev Lett. 2006 Sep 8;97(10):105502. doi: 10.1103/PhysRevLett.97.105502. Epub 2006 Sep 7.
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/m3 and, along with elastic stretching, endows the nanowires with the ability to recover pseudoelastic strains up to 15%.
我们预测，在单轴拉伸载荷下，[0110]取向的ZnO纳米线中会发生一种前所未知的从纤锌矿到类石墨（P6(3)/mmc）六方结构的相变。分子动力学模拟和第一性原理计算表明，对于这种加载条件，该结构对应于ZnO焓面上的一个明显的最小值。这种转变是可逆的，滞后耗散水平较低，为0.16 J/m3，并且与弹性拉伸一起，使纳米线能够恢复高达15%的伪弹性应变。
