Planar Defects as a Way to Account for Explicit Anharmonicity in High Temperature Thermodynamic Properties of Silicon
Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties of silicon (thermal expansion coefficient and specific heat...
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| Veröffentlicht in: | Journal of experimental and theoretical physics 2023-09, Vol.137 (3), p.342-349 |
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| container_title | Journal of experimental and theoretical physics |
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| creator | Kondrin, M. V. Lebed, Y. B. Brazhkin, V. V. |
| description | Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties of silicon (thermal expansion coefficient and specific heat) is still incomplete. Strong deviation of its specific heat at high temperatures from the Dulong–Petit law suggests substantial contribution of anharmonicity effects. We demonstrate, that anharmonicity is mostly due to two transverse phonon modes, propagating in (111) and (100) directions, and can be quantitatively described with formation of the certain type of nanostructured planar defects of the crystal structure. Calculation of these defects' formation energy enabled us to determine their input into the specific heat and thermal expansion coefficient. This contribution turns out to be significantly greater than the one calculated in quasi-harmonic approximation. |
| doi_str_mv | 10.1134/S1063776123090091 |
| format | Article |
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V. ; Lebed, Y. B. ; Brazhkin, V. V.</creator><creatorcontrib>Kondrin, M. V. ; Lebed, Y. B. ; Brazhkin, V. V.</creatorcontrib><description>Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties of silicon (thermal expansion coefficient and specific heat) is still incomplete. Strong deviation of its specific heat at high temperatures from the Dulong–Petit law suggests substantial contribution of anharmonicity effects. We demonstrate, that anharmonicity is mostly due to two transverse phonon modes, propagating in (111) and (100) directions, and can be quantitatively described with formation of the certain type of nanostructured planar defects of the crystal structure. Calculation of these defects' formation energy enabled us to determine their input into the specific heat and thermal expansion coefficient. 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ISSN 1063-7761, Journal of Experimental and Theoretical Physics, 2023, Vol. 137, No. 3, pp. 342–349. © Pleiades Publishing, Inc., 2023. Russian Text © The Author(s), 2023, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2023, Vol. 164, No. 3, pp. 396–405.</rights><rights>COPYRIGHT 2023 Springer</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c389t-37c66dd95a2e7f55c181c40b7019d1fd2166dd5d33289a1a179afeddd48bc163</citedby><cites>FETCH-LOGICAL-c389t-37c66dd95a2e7f55c181c40b7019d1fd2166dd5d33289a1a179afeddd48bc163</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1063776123090091$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1063776123090091$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Kondrin, M. V.</creatorcontrib><creatorcontrib>Lebed, Y. B.</creatorcontrib><creatorcontrib>Brazhkin, V. V.</creatorcontrib><title>Planar Defects as a Way to Account for Explicit Anharmonicity in High Temperature Thermodynamic Properties of Silicon</title><title>Journal of experimental and theoretical physics</title><addtitle>J. Exp. Theor. Phys</addtitle><description>Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties of silicon (thermal expansion coefficient and specific heat) is still incomplete. Strong deviation of its specific heat at high temperatures from the Dulong–Petit law suggests substantial contribution of anharmonicity effects. We demonstrate, that anharmonicity is mostly due to two transverse phonon modes, propagating in (111) and (100) directions, and can be quantitatively described with formation of the certain type of nanostructured planar defects of the crystal structure. Calculation of these defects' formation energy enabled us to determine their input into the specific heat and thermal expansion coefficient. This contribution turns out to be significantly greater than the one calculated in quasi-harmonic approximation.</description><subject>Analysis</subject><subject>Anharmonicity</subject><subject>Classical and Quantum Gravitation</subject><subject>Crystal defects</subject><subject>Crystal structure</subject><subject>Crystals</subject><subject>Elementary Particles</subject><subject>First principles</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>High temperature</subject><subject>Mathematical analysis</subject><subject>Methods</subject><subject>Particle and Nuclear Physics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Propagation modes</subject><subject>Quantum Field Theory</subject><subject>Relativity Theory</subject><subject>Semiconductor industry</subject><subject>Silicon</subject><subject>Solid State Physics</subject><subject>Solids and Liquids</subject><subject>Specific heat</subject><subject>Structure</subject><subject>Thermal expansion</subject><subject>Thermal properties</subject><subject>Thermodynamic properties</subject><subject>Thermodynamics</subject><issn>1063-7761</issn><issn>1090-6509</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kU9rGzEQxZfQQtIkHyA3QU89rKNZ7R_paFKnCRgSYkOPiyKNbAWv5EpasL99tbhQQggSaKT3e08DUxQ3QGcArL5dAW1Z17VQMSooFXBWXECuyrah4stUt6yc9PPiW4xvlFJeUXFRjM876WQgP9GgSpHIvMlveSTJk7lSfnSJGB_I4rDfWWUTmbutDIN30-VIrCMPdrMlaxz2GGQaA5L1FjOgj04OVpHn4LOSLEbiDVnZnOLdVfHVyF3E63_nZbG-X6zvHsrl06_Hu_myVIyLVLJOta3WopEVdqZpFHBQNX3tKAgNRlcwyY1mrOJCgoROSINa65q_KmjZZfH9FLsP_s-IMfVvfgwu_9hXnFdM1MCbTM1O1EbusLfO-BSkykvjMDWLxub3edfRmjcgptgf7wyZSXhIGznG2D-uXt6zcGJV8DEGNP0-2EGGYw-0nybXf5hc9lQnT8ys22D43_bnpr_5w5nw</recordid><startdate>20230901</startdate><enddate>20230901</enddate><creator>Kondrin, M. 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V.</creatorcontrib><creatorcontrib>Lebed, Y. B.</creatorcontrib><creatorcontrib>Brazhkin, V. V.</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><jtitle>Journal of experimental and theoretical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kondrin, M. V.</au><au>Lebed, Y. B.</au><au>Brazhkin, V. V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Planar Defects as a Way to Account for Explicit Anharmonicity in High Temperature Thermodynamic Properties of Silicon</atitle><jtitle>Journal of experimental and theoretical physics</jtitle><stitle>J. Exp. Theor. Phys</stitle><date>2023-09-01</date><risdate>2023</risdate><volume>137</volume><issue>3</issue><spage>342</spage><epage>349</epage><pages>342-349</pages><issn>1063-7761</issn><eissn>1090-6509</eissn><abstract>Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties of silicon (thermal expansion coefficient and specific heat) is still incomplete. Strong deviation of its specific heat at high temperatures from the Dulong–Petit law suggests substantial contribution of anharmonicity effects. We demonstrate, that anharmonicity is mostly due to two transverse phonon modes, propagating in (111) and (100) directions, and can be quantitatively described with formation of the certain type of nanostructured planar defects of the crystal structure. Calculation of these defects' formation energy enabled us to determine their input into the specific heat and thermal expansion coefficient. 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| subjects | Analysis Anharmonicity Classical and Quantum Gravitation Crystal defects Crystal structure Crystals Elementary Particles First principles Free energy Heat of formation High temperature Mathematical analysis Methods Particle and Nuclear Physics Physics Physics and Astronomy Propagation modes Quantum Field Theory Relativity Theory Semiconductor industry Silicon Solid State Physics Solids and Liquids Specific heat Structure Thermal expansion Thermal properties Thermodynamic properties Thermodynamics |
| title | Planar Defects as a Way to Account for Explicit Anharmonicity in High Temperature Thermodynamic Properties of Silicon |
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