First principles simulation of phase transition in amorphous carbon

MaRDI QIDQ2847439zbMATH OpenFDO

Authors G. N. Shumkin, A. M. Popov

Publication date 9 September 2013

Published in Matematicheskoe Modelirovanie (Search for Journal in Brave)

Full work available at URL http://mathnet.ru/eng/mm/v24/i10/p65

zbMATH Keywords

crystalsdynamic and nonequilibrium phase transitionsthermal quantum field theorytwo-phase and multiphase flows

Mathematics Subject Classification ID

Multiphase and multicomponent flows (76Txx) Thermal quantum field theory (81T28) Dynamic and nonequilibrium phase transitions (general) in statistical mechanics (82C26) Statistical mechanics of crystals (82D25)

Review text

The model of the phase transition in an amorphous carbon based on the quantum mechanical molecular dynamics is formulated and it is used for analysis of the atomic structure of samples. It is shown that the transformation of the amorphous carbon structure with a large resistance to the crystal structure with a small resistance can be explined by heat effects.

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