Wurtzite-to-tetragonal structure phase transformation and size effect in ZnO nanorods

The deformation of [0001]-oriented ZnO nanorods with hexagonal cross sections under uniaxial tensile loading is analyzed through molecular statistical thermodynamics (MST) simulations. The focus is on the size dependence of mechanical behavior in ZnO nanorods with diameters ranging from 1.95 to 17.5 nm. An irreversible phase transformation from the wurtzite (P6(3)mc space group) structure to a tetragonal structure (P4(2)/mnm space group) occurs during the tensile loading process. Young's modulus before the transformation demonstrates a size dependence consistent with what is observed in experiments. A stronger size dependence of response is seen after the transformation and is attributed to the polycrystalline nature of the transformed structure. A comparison of the MST and molecular dynamics (MD) methods shows that MST is 60 times faster than MD and yields results consistent with the results of MD.

Relativistic Distorted-Wave Collision Strengths of Ni-, Cu- and Zn-like Au Ions

Excitation energies and electron impact excitation strengths from the ground states of Ni-, Cu- and Zn-like Au ions are calculated. The collision strengths are computed by a 213-levels expansion for the Ni- like Au ion, 405-levels expansion for the Cu-like Au ion and 229-levels expansion for the Zn-like Au ion. Configuration interactions are taken into account for all levels included. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbits are computed in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. Excellent agreement is found when the results are compared with previous calculations and recent measurements.

Modification of Fe/Cu Multilayers under 2-MeV Xe20+ Irradiation

Multilayers with a structure of Si/[Fe(10 nm)/CU(10 nm)](5) were deposited on Si(100) substrates and then irradiated at room temperature by using 2-MeV Xe20+. The modifications of the multilayers were characterized using a depth profile analysis of the Auger electron spectroscopy (AES) data and the evolution of crystallite structures of the multilayers were analyzed by using X-ray diffraction (XRD). The AES depth profiles indicated that de-mixing of the Fe and the Cu layers was observed at low ion fluences, but inter-mixing of the Fe and the Cu layers was found at high ion fluences and destroyed the layered structure of the multilayers. The obtained XRD patterns showed that, after irradiation by 2-MeV Xe20+ at; 2 x 10(16) ions/cm(2), the peaks of the multilayers related to a Cu-based fee solid solution and an Fe-based bee solid solution phase became visible, which implied that the inter-mixing at the Fe/Cu interface resulted in the formation of new phases. A possible mechanism of modification in the Fe/Cu multilayers induced by ion irradiation is briefly discussed.

Raman investigation of ion-implanted ZnO films

ZnO thin films were implanted at room temperature with 80 keV N+ or 400 keV Xe+ ions. The implantation fluences of N+ and Xe+ ranged from 5.0 x 10(14) to 1.0 x 10(17)/cm(2), and from 2.0 x 10(14) to 5.0 x 10(15)/cm(2), respectively. The samples were analyzed using Raman spectroscopy and the Raman scattering modes of the N- and Xe-ion implanted samples varying with implantation fluences were investigated. It was found that Raman peaks (bands) at 130 and 578 cm(-1) appeared in the spectra of ion-implanted ZnO samples, which are independent of the ion species, whereas a new peak at 274 cm(-1) was found only in N-ion implanted samples, and Raman band at 470 cm(-1) was found clearly in Xe-ion implanted samples. The relative intensity (peak area) increased with the increasing of the implantation fluences. From the comparison of the Raman spectra of N- and Xe-ion implanted ZnO samples and considering the damage induced by the ions, we analyzed the origin of the observed new Raman peaks (bands) and discussed the structure changes of ZnO films induced by N- and Xe-ion implantations.