Structural changes on supercooling liquid silicon

Jakse, No&eouml;l; Hennet, Louis; Price, David L.; Krishnan, Shankar; Key, Thomas; Artacho, Emilio; Glorieux, Benoit; Pasturel, Alain; Saboungi, Marie-Louise
December 2003
Applied Physics Letters;12/8/2003, Vol. 83 Issue 23, p4734
Academic Journal
X-ray diffraction experiments and ab initio molecular dynamics (AIMD) simulations have been performed to investigate the atomic structure of liquid silicon into the deeply supercooled region. The levitation technique used has made it possible to extend the measurements down to a temperature of 1458 K, 230 K below the equilibrium melting point. The x-ray and AIMD results, which are in reasonable agreement, show conclusively that the tetrahedral order is reinforced and that the coordination number decreases as the liquid is supercooled, with implications for the liquid–liquid phase transition. © 2003 American Institute of Physics.


Related Articles

  • Structural Heterogeneity and Non-Exponential Relaxation in Supercooled Liquid Silicon. Morishita, Tetsuya // AIP Conference Proceedings;2/21/2008, Vol. 982 Issue 1, p804 

    Isothermal-isobaric first-principles molecular-dynamics simulations were performed to investigate structural heterogeneity in supercooled liquid silicon (l-Si). Using the order parameter that measures the tetrahedrality of local atomic configurations, we demonstrate considerable structural...

  • Shear instability of nanocrystalline silicon carbide during nanometric cutting. Goel, Saurav; Luo, Xichun; Reuben, Robert L. // Applied Physics Letters;6/4/2012, Vol. 100 Issue 23, p231902 

    The shear instability of the nanoscrystalline 3C-SiC during nanometric cutting at a cutting speed of 100 m/s has been investigated using molecular dynamics simulation. The deviatoric stress in the cutting zone was found to cause sp3-sp2 disorder resulting in the local formation of SiC-graphene...

  • Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon. Tianshu Li; Donadio, Davide; Galli, Giulia // Journal of Chemical Physics;12/14/2009, Vol. 131 Issue 22, p224519 

    The early stages of crystallization of tetrahedral systems remain largely unknown, due to experimental limitations in spatial and temporal resolutions. Computer simulations, when combined with advanced sampling techniques, can provide valuable details about nucleation at the atomistic level....

  • A molecular dynamics study of hydrogen-atom diffusion in fcc-metals. Kulabukhova, N.; Poletaev, G.; Starostenkov, M.; Kulagina, V.; Potekaev, A. // Russian Physics Journal;May2012, Vol. 54 Issue 12, p1394 

    Using molecular dynamics, the characteristics of over-barrier hydrogen diffusion (specifically, activation energy and pre-exponential factor in the Arrhenius equation) in fcc-metals Pd, Ag, and Al are calculated. It is shown that the prevailing mechanism of the over-barrier hydrogen diffusion in...

  • Unidirectional formation of tetrahedral voids in irradiated silicon carbide. Kondo, S.; Katoh, Y.; Snead, L. L. // Applied Physics Letters;10/20/2008, Vol. 93 Issue 16, p163110 

    The {111} tetrahedral voids induced by neutron irradiation in 3C-SiC were found to be spatially oriented in only one of two possible directions. The tetrahedral shape was unexpected as the surface-to-volume ratio is larger than the alternative {111} octahedral void common in both metals and...

  • Slow dynamics in a primitive tetrahedral network model. De Michele, Cristiano; Tartaglia, Piero; Sciortino, Francesco // Journal of Chemical Physics;11/28/2006, Vol. 125 Issue 20, p204710 

    We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford et al. [J. Chem. Phys. 121, 8415 (2004)]. We evaluate the isodiffusivity lines in the temperature-density plane to provide an...

  • Quantitative characterization of orientational order in liquid carbon tetrachloride. Rey, Rossend // Journal of Chemical Physics;4/28/2007, Vol. 126 Issue 16, p164506 

    A simple geometrical construct is proposed for a clear-cut classification of the relative orientation between two tetrahedral molecules in terms of six orientational classes. When applied to sort out configurations from condensed phase simulations, it leads to a quantitative characterization of...

  • Diffusional anomaly and network dynamics in liquid silica. Sharma, Ruchi; Mudi, Anirban; Chakravarty, Charusita // Journal of Chemical Physics;7/28/2006, Vol. 125 Issue 4, p044705 

    The present study applies the power spectral analysis technique to understand the diffusional anomaly in liquid silica, modeled using the Beest-Kramer-van Santen (BKS) potential. Molecular-dynamics simulations have been carried out to show that power spectrum of tagged particle potential energy...

  • Rotational relaxation characteristics of the monoclinic phase of CCl4. Zuriaga, Mariano; Carignano, Marcelo; Serra, Pablo // Journal of Chemical Physics;7/28/2011, Vol. 135 Issue 4, p044504 

    We present a study of crystalline CCl4 spanning up to 10 orders of magnitude in time at temperatures ranging from 160 K to 190 K using molecular dynamics simulations. The relaxation process is studied using angular self correlation functions. The results show that each of the four nonequivalent...


Read the Article


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

Try another library?
Sign out of this library

Other Topics