QUANTUM MOLECULAR MODELLING OF DIFFUSION PROCESS DURING PHASE CHANGE IN AMORPHOUS CARBON
( Pp. 13-18)

More about authors
Popov Alexander M. doktor fiziko-matematicheskih nauk, professor; fakultet vychislitelnoy matematiki i kibernetiki
Lomonosov Moscow State University Shumkin Georgiy Nikolaevich doktorant, kand. fiz.-mat. nauk, fakultet vychislitelnoy matematiki i kibernetiki
Moscow State University named after M. V. Lomonosov Nikishin Nikolai G. aspirant, fakultet Vychislitelnoy matematiki i kibernetiki
the Lomonosov Moscow State University, Moscow
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Abstract:
This paper purpose simulation performing to explain processes taking place in phase-change memory creation. Ab initio quantum simulation of atomic diffusion in amorphous carbon during phase change process is presented. It is shown that thermal effects lead to creation of a graphitic layers structure in a molecular system. Calculations show that in conditions of thermally induced phase change the diffusion process is anisotropic and forced by the fusion of atoms with different bonds and creation of covalent bonds. Time depended process of increasing mean square displacement differs from Einstein relation due to atoms interaction and formation of covalent bonds. Such a structure corresponds to increasing of electric conductivity in comparison with amorphous structure. The density of charge carriers is increased in the area of graphitic surfaces. Obtained dependencies help to understand the mechanism of phase change in experiments directed to the making of phase change memory on the base of amorphous carbon [1]. IBM Blue Gene/P supercomputer installed at the Faculty of Computational Mathematics and Cybernetics of the Moscow State University is used for calculations
How to Cite:
Popov A.M., Shumkin G.N., Nikishin N.G., (2014), QUANTUM MOLECULAR MODELLING OF DIFFUSION PROCESS DURING PHASE CHANGE IN AMORPHOUS CARBON. Computational Nanotechnology, 2: 13-18.
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Keywords:
multiscale quantum-mechanical molecular dynamics codes, phase transition in amorphous carbon, the memory on the phase transitions, nanotechnology, the supercomputer IBM Blue Gene/P.