Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics
Results of the ab initio molecular dynamics calculations of silicon crystals are presented by means of analysis of the velocity autocorrelation function and determination of mean phonon relaxation time. The mean phonon relaxation time is crucial for prediction of the phonon-associated coefficient of...
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| Format: | Article |
| Language: | English |
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Polish Academy of Sciences
2019-06-01
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| Series: | Bulletin of the Polish Academy of Sciences: Technical Sciences |
| Subjects: | |
| Online Access: | https://journals.pan.pl/Content/113177/PDF/22_651-656_01072_Bpast.No.67-3_06.02.20.pdf |
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| author | B. Andriyevsky M. Maliński Ł. Buryło V.Y. Stadnyk M.O. Romanyuk J. Piekarski L. Andriyevska |
| author_facet | B. Andriyevsky M. Maliński Ł. Buryło V.Y. Stadnyk M.O. Romanyuk J. Piekarski L. Andriyevska |
| author_sort | B. Andriyevsky |
| collection | DOAJ |
| description | Results of the ab initio molecular dynamics calculations of silicon crystals are presented by means of analysis of the velocity autocorrelation function and determination of mean phonon relaxation time. The mean phonon relaxation time is crucial for prediction of the phonon-associated coefficient of thermal conductivity of materials. A clear correlation between the velocity autocorrelation function relaxation time and the coefficient of thermal diffusivity has been found. The analysis of the results obtained has indicated a decrease of the velocity autocorrelation function relaxation time t with increase of temperature. The method proposed may be used to estimate the coefficient of ther-mal diffusivity and thermal conductivity of the materials based on silicon and of other wide-bandgap semiconductors. The correlation between kinetic energy fluctuations and relaxation time of the velocity autocorrelation function has been calculated with the relatively high coefficient of determination R2 = 0.9396. The correlation obtained and the corresponding approach substantiate the use of kinetic energy fluctuations for the calculation of values related to heat conductivity in silicon-based semiconductors (coefficients of thermal conductivity and diffusivity). |
| first_indexed | 2024-04-13T19:31:02Z |
| format | Article |
| id | doaj.art-619d88ce4cba44e9842f4ae5cc467833 |
| institution | Directory Open Access Journal |
| issn | 2300-1917 |
| language | English |
| last_indexed | 2024-04-13T19:31:02Z |
| publishDate | 2019-06-01 |
| publisher | Polish Academy of Sciences |
| record_format | Article |
| series | Bulletin of the Polish Academy of Sciences: Technical Sciences |
| spelling | doaj.art-619d88ce4cba44e9842f4ae5cc4678332022-12-22T02:33:10ZengPolish Academy of SciencesBulletin of the Polish Academy of Sciences: Technical Sciences2300-19172019-06-0167No. 3651656https://doi.org/10.24425/bpasts.2019.129663Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamicsB. AndriyevskyM. MalińskiŁ. BuryłoV.Y. StadnykM.O. RomanyukJ. PiekarskiL. AndriyevskaResults of the ab initio molecular dynamics calculations of silicon crystals are presented by means of analysis of the velocity autocorrelation function and determination of mean phonon relaxation time. The mean phonon relaxation time is crucial for prediction of the phonon-associated coefficient of thermal conductivity of materials. A clear correlation between the velocity autocorrelation function relaxation time and the coefficient of thermal diffusivity has been found. The analysis of the results obtained has indicated a decrease of the velocity autocorrelation function relaxation time t with increase of temperature. The method proposed may be used to estimate the coefficient of ther-mal diffusivity and thermal conductivity of the materials based on silicon and of other wide-bandgap semiconductors. The correlation between kinetic energy fluctuations and relaxation time of the velocity autocorrelation function has been calculated with the relatively high coefficient of determination R2 = 0.9396. The correlation obtained and the corresponding approach substantiate the use of kinetic energy fluctuations for the calculation of values related to heat conductivity in silicon-based semiconductors (coefficients of thermal conductivity and diffusivity).https://journals.pan.pl/Content/113177/PDF/22_651-656_01072_Bpast.No.67-3_06.02.20.pdfsiliconmolecular dynamicsrelaxation time of the velocity autocorrelation functioncoefficient of thermal diffusivity |
| spellingShingle | B. Andriyevsky M. Maliński Ł. Buryło V.Y. Stadnyk M.O. Romanyuk J. Piekarski L. Andriyevska Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics Bulletin of the Polish Academy of Sciences: Technical Sciences silicon molecular dynamics relaxation time of the velocity autocorrelation function coefficient of thermal diffusivity |
| title | Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| title_full | Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| title_fullStr | Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| title_full_unstemmed | Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| title_short | Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| title_sort | estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics |
| topic | silicon molecular dynamics relaxation time of the velocity autocorrelation function coefficient of thermal diffusivity |
| url | https://journals.pan.pl/Content/113177/PDF/22_651-656_01072_Bpast.No.67-3_06.02.20.pdf |
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