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Accounting for Heat Release in Small Volumes of Matter on the Example of the Growth of ZnO Microrods: Search for a Modeling Technique

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Abstract

Using examples of an exothermic chemical reaction and self-heating of the region of a conducting filament of a memristor, heat-induced phase transitions, disadvantages of applying the classical Fourier approach on the nanoscale, and advantages of the molecular mechanics method at modeling the temperature factors are discussed. The correction for the Arrhenius relationship, taking into account the fact that the temperature becomes a random variable is proposed. Based on the introduced concepts (elementary act of heat release, as well as the distance and region of thermal impact), a methodology for taking into account the thermal factor is proposed. The correction is based on splitting the entire pool of particles into several flows, each of which corresponds to a fixed temperature value taken from a certain range. Although both continuous and discrete correction options are given, the discrete option is preferable. This is due to the fact that the methodology focuses on the application of methods of molecular mechanics, and does so intentionally in the most primitive version. The role of amorphization is noted as an example of the structural restructuring of matter in nanovolumes. It is indicated that the phonon spectra themselves, which determine heat transfer, depend on temperature. The technique is consistent with the ideology of multiscale modeling. The integral temperature increase is calculated outside the region of thermal exposure, where nonequilibrium effects are significant, by solving the standard equation of thermal conductivity.

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Notes

  1. The modern version of MM is presented in the software (https://www.charmm.org) [11] of the group from Harvard University (Martin Karplus).

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Funding

This study was supported by the Ministry of Education and Science of the Russian Federation, topic АААА-А20-120110990073-7.

The physical phenomena in memristive structures were modeled as part of the scientific program of the National Center for Physics and Mathematics (“Artificial intelligence and big data in technical, industrial, natural, and social systems”).

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Authors and Affiliations

  1. National Research University of Electronic Technology, 124498, Moscow, Russia

    I. V. Matyushkin

  2. AO Molecular Electronics Research Institute, 124460, Zelenograd, Moscow, Russia

    O. A. Telminov

  3. Lobachevsky National Research State University of Nizhny Novgorod, 603022, Nizhny Novgorod, Russia

    A. N. Mikhaylov

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  1. I. V. Matyushkin
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  2. O. A. Telminov
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  3. A. N. Mikhaylov
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Correspondence to I. V. Matyushkin.

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Matyushkin, I.V., Telminov, O.A. & Mikhaylov, A.N. Accounting for Heat Release in Small Volumes of Matter on the Example of the Growth of ZnO Microrods: Search for a Modeling Technique. Russ Microelectron 51, 708–716 (2022). https://doi.org/10.1134/S1063739722080170

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