Modeling lattice expansion and cohesive energy of nanostructured materials

Zhu, Y. F.; Zheng, W. T.; Jiang, Q.
August 2009
Applied Physics Letters;8/24/2009, Vol. 95 Issue 8, p083110
Academic Journal
The lattice constants and cohesive energies of nanostructured materials (NSs) are modeled using a hard-sphere approach and the model for size-dependent interface energy. The lattice constant of NSs will expand opposite to that of nanoparticles (NPs) as the grain size of NSs and the diameter of NPs decrease. Associated with it, the cohesive energies increase in both cases. However, the increment is less obvious for NSs because the bond deficit at grain boundaries is smaller than that at surfaces. The predictions agree fairly well with the available experimental or computer simulation results of nanostructured metals and semiconductors.


Related Articles

  • CdS-sensitized single-crystalline TiO2 nanorods and polycrystalline nanotubes for solar hydrogen generation. Shaislamov, Ulugbek; Yang, Bee Lyong // Journal of Materials Research;Feb2013, Vol. 28 Issue 3, p418 

    We report results of comparative study of photocatalytic properties of polycrystalline TiO2 nanotubes and single-crystalline nanorods. It is demonstrated that single-crystalline nanorods show superior photocatalytic properties compared to polycrystalline nanotubes due to low recombination of...

  • Kinematics, dynamics, and microstructural effects of grain boundary junctions. Gottstein, G.; Molodov, D. A.; Shvindlerman, L. S. // Journal of Materials Science;Dec2006, Vol. 41 Issue 23, p7730 

    The impact of grain boundary junctions on the coarsening of grain boundary networks is reviewed. The various kinds of junctions are introduced, the dynamic steady state configurations are defined, and their equation of motion is derived. It is shown that a limited junction mobility can...

  • Electron-beam-induced current near the localized defects in a polycrystalline semiconductor. Romanowski, A. // Journal of Applied Physics;10/1/1986, Vol. 60 Issue 7, p2401 

    Presents a study which analyzed the local defect near a grain boundary and the interface defect of the grain boundary. Discussion on the local defect near a grain boundary; Details on the boundary conditions discussed; Parameters which described the short-circuit current near the local defect...

  • Computer simulation of angle-resolved x-ray photoelectron spectroscopy measurements for the study of surface and interface roughnesses. Oswald, S.; Oswald, F. // Journal of Applied Physics;11/15/2006, Vol. 100 Issue 10, p104504 

    The development of nanoscale materials is always closely connected with their characterization. One powerful method of nondestructive analysis in the nanometer-depth region is angle-resolved x-ray photoelectron spectroscopy (ARXPS). The interpretation of such ARXPS measurements, however, needs...

  • Mid-gap trap states in CdTe nanoparticle solar cells. Bezryadina, A.; France, C.; Graham, R.; Yang, L.; Carter, S. A.; Alers, G. B. // Applied Physics Letters;1/2/2012, Vol. 100 Issue 1, p013508 

    Thin film solar cells comprised of quantum-confined CdTe nanoparticles are shown to have a low intrinsic density of mid-gap trap states relative to their equivalent bulk film, indicating that the ligands are effective at electrically passivating surface states. Sintering the nanoparticles into a...

  • Surface magnetization in non-doped ZnO nanostructures. Schoenhalz, A. L.; Arantes, J. T.; Fazzio, A.; Dalpian, G. M. // Applied Physics Letters;4/20/2009, Vol. 94 Issue 16, p162503 

    We have investigated the magnetic properties of non-doped ZnO nanostructures by using ab initio total energy calculations. Contrary to many proposals that ferromagnetism in non-doped semiconductors should be induced by intrinsic point defects, we show that ferromagnetism in nanostructured...

  • Vapor liquid solid-hydride vapor phase epitaxy (VLS-HVPE) growth of ultra-long defect-free GaAs nanowires: Ab initio simulations supporting center nucleation. André, Yamina; Lekhal, Kaddour; Hoggan, Philip; Avit, Geoffrey; Cadiz, Fabian; Rowe, Alistair; Paget, Daniel; Petit, Elodie; Leroux, Christine; Trassoudaine, Agnès; Réda Ramdani, M.; Monier, Guillaume; Colas, David; Ajib, Rabih; Castelluci, Dominique; Gil, Evelyne // Journal of Chemical Physics;5/18/2014, Vol. 140 Issue 19, p194706-1 

    High aspect ratio, rod-like and single crystal phase GaAs nanowires (NWs) were grown by gold catalyst-assisted hydride vapor phase epitaxy (HVPE). High resolution transmission electron microscopy and micro-Raman spectroscopy revealed polytypism-free zinc blende (ZB) NWs over lengths of several...

  • Determination of grain-boundary defect-state densities from transport measurements. Evans, P. V.; Nelson, S. F. // Journal of Applied Physics;3/15/1991, Vol. 69 Issue 6, p3605 

    Focuses on a study which examined the transport of majority carriers across the potential barriers found at grain boundaries in semiconductors. Transport processes that were considered; Observation about boundary transport; Details of a numerical calculations for a given barrier height with a...

  • Grain boundary transport and vapor sensing in α-sexithiophene. Scho¨n, J. H.; Kloc, Ch.; Dodabalapur, A.; Crone, B. // Applied Physics Letters;12/10/2001, Vol. 79 Issue 24, p3965 

    The charge transport through an α-sexithiophene bi-crystal exposed to various gaseous agents is investigated in the temperature range from 4 to 300 K. This method allows a comparison between intragrain and grain boundary effects. The importance of grain boundaries for gas sensing applications...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics