MULTISCALE QUANTUM SIMULATION OF STRUCTURE PHASE CHANGE AND THERMAL DISRUPTION IN NANODOT OF AMORPHOUS CARBON
( Pp. 17-25)

More about authors
Popov Alexander M. doktor fiziko-matematicheskih nauk, professor; fakultet vychislitelnoy matematiki i kibernetiki
Lomonosov Moscow State University Nikishin Nikolai G. aspirant, fakultet Vychislitelnoy matematiki i kibernetiki
the Lomonosov Moscow State University, Moscow Shumkin Georgiy Nikolaevich doktorant, kand. fiz.-mat. nauk, fakultet vychislitelnoy matematiki i kibernetiki
Moscow State University named after M. V. Lomonosov
For read the full article, please, register or log in
Abstract:
There was a number of experiments, which showed a possibility of phase-change memory building based on amorphous carbon, carried out in IBM Zurich research laboratory.We suggest a multiscale model of phase-change memory. A phase transition is self-consistently simulated on three different time-space levels. On the first level, we use ab initio quantum molecular dynamics calculations with taking into account temperature distribution. On the second level, time dependent evolution of the electronic density is simulated on basis of reduced Ehrenfest molecular dynamics near the line of the phase transition of the second kind. On the third level, we use a heat conduction equation in continuous media to calculate new temperature distribution. For calculations, we used the IBM BlueGene/P supercomputer installed at the Faculty of Computational Mathematics and Cybernetics of the Moscow State University.In this paper we point, that an appearance of a graphitic layer structure from an amorphous state under the influence of temperature effects leads to a localization in space of the electric conductivity. In addition, the temperature profiles,that maintain the structure, become unstable due to the impact of a space-localized heat source. Such a behavior could explain the appearance of s-shaped volt-ampere characteristic in a conducting nanodot during the experiment
How to Cite:
Popov A.M., Nikishin N.G., Shumkin G.N., (2014), MULTISCALE QUANTUM SIMULATION OF STRUCTURE PHASE CHANGE AND THERMAL DISRUPTION IN NANODOT OF AMORPHOUS CARBON. Computational Nanotechnology, 1: 17-25.
Reference list:
Rieth M., Schommers W. Handbook of Theoretical and Computational Nanotechnology. Karlsruhe, Germany: For- schungszentrum Karlsruhe, 2006.
Popov A.M. Vychislitel nye nanotekhnologii. M. : KNORUS, 2014.-312c.
Liljeroth P., Molen S. Charge transport through molecular switches // Journal of Physics: Condensed Matter. 2010. 22, N 13, 133001-133030
Shumkin G.N., Popov A.M., Curioni A., Laino T. A multiscale modeling of naphthalocyanine-based molecular switch // Pro- cedia Computer Science, 2010, v. 1, no. 1, p. 185-192.
Wuttig M., Yamada N. Phase-change materials for rewritable data storage // Nat. Mater. 2007. 6. 824-832
Standley B., Bao W., Zhang H., et al. Graphene-based atom- ic-scale switches // Nano Lett. 2008. 8, N 10. 3345-3349
Meijer G. Who wins the nonvolatile memory race // Science. 2008. 319. 1625-1626
Sebastian A., Pauza A., Rossel C., Shelby R.M., Rodriguez A.F., Pozidis H., Eleftheriou E. Resistance switching at the na- nometre scale in amorphous carbon // New Journal of Physycs. 2011. 13. 013020
Takai K., Oga M., Sato H., et. al. Structure and electronic properties of a nongraphitic disorded carbon system and its heat-treatment effects // Phys. Rev. B. 2003. 67. 214202- 214212
Jornada F. H., Gava V., Martinotto A. L., Cassol L. A., Perottoni C. A. Modeling of amorphous carbon structures with arbi- trary structural constraints // Journal of Physics: Condensed Matter. 2010. 22, N 39. 395402
He Y., Zhang J., Guan X., et. al. Molecular Dynamics Study of the Switching Mechanism of Carbon-Based Resistive Memory // IEEE TRANSACTIONS ON ELECTRON DEVICES. 2010. 57, N 12. 3434-3441
Shumkin G.N., Zipoli F., Popov A.M., Curioni A. Multiscale quantum simulation of resistance switching in amorphous car- bon // Procedia Computer Science. 2012. 9. 641-650.
SHumkin G.N., Popov A.M. Modelirovanie iz pervykh printsipov fazovogo perekhoda v amorfnom uglerode // Matematicheskoe modelirovanie. 2012. T.24, №10. 65-79.
Marx D., Hutter J. Ab initio molecular dynamics: Theory and implementation // Modern Methods and Algorithms of Quantum Chemistry. 2000. 1. 329-477
Andreoni W., Curioni A. New Advances in Chemistry and Materials Science with CPMD and Parallel Computing // Parallel Computing. 2000. 26. 819-842
Kohn W., Density Functional and Density Matrix Method Sacaling Linearly with the Number of Atoms // Phys.Rev.Lett. 1996. 76. 3168-3171
Keywords:
multiscale quantum-mechanical molecular dynamics codes, phase switch - in amorphous carbon, the memory on the phase transitions, nanotechnology, the supercomputer IBM Blue Gene/P.