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...
Gespeichert in:
| Veröffentlicht in: | arXiv.org 2023-01 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | |
| container_start_page | |
| container_title | arXiv.org |
| container_volume | |
| 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 | 10.48550/arxiv.2301.12745 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_arxiv</sourceid><recordid>TN_cdi_arxiv_primary_2301_12745</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2771186767</sourcerecordid><originalsourceid>FETCH-LOGICAL-a955-6b644b429c2514250fe007044f248ac11d28dfa722ae1f06c92c7d10bce01af53</originalsourceid><addsrcrecordid>eNotkMtqwzAQRUWh0JDmA7qqoGun0liynGUJfUGgXWRvJrJUK8SSK8tt_Pd1ksLAMMzhcjmE3HG2FKWU7BHj0f0sIWd8yUEJeUVmkOc8KwXADVn0_Z4xBoUCKfMZGT4P6DHS2lijU09xGvqLI02BotZh8InaEKk5dgenXaLoG4xt8KdjpM7Txn01NJm2MxHTEA1NjZmAevTYOk27GKZPcqanwdLeTSnB35Jri4feLP73nGxfnrfrt2zz8fq-ftpkuJIyK3aFEDsBKw2SC5DMGsYUE8KCKFFzXkNZW1QAaLhlhV6BVjVnO20YRyvzObm_xJ6dVF10LcaxOrmpzm4m4uFCTDW_B9Onah-G6KdOFSjFeVmoQuV_OhZo5g</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2771186767</pqid></control><display><type>article</type><title>Planar defects as a way to account for explicit anharmonicity in high temperature thermodynamic properties of silicon</title><source>Freely Accessible Journals</source><source>arXiv.org</source><creator>Kondrin, M 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. This contribution turns out to be significantly greater than the one calculated in quasi-harmonic approximation.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.2301.12745</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Anharmonicity ; Crystal defects ; Crystal structure ; First principles ; Free energy ; Heat of formation ; High temperature ; Mathematical analysis ; Physics - Chemical Physics ; Physics - Materials Science ; Propagation modes ; Silicon ; Specific heat ; Thermal expansion ; Thermodynamic properties ; Thermodynamics</subject><ispartof>arXiv.org, 2023-01</ispartof><rights>2023. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>http://creativecommons.org/licenses/by/4.0</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,776,780,881,27904</link.rule.ids><backlink>$$Uhttps://doi.org/10.48550/arXiv.2301.12745$$DView paper in arXiv$$Hfree_for_read</backlink><backlink>$$Uhttps://doi.org/10.1134/S1063776123090091$$DView published paper (Access to full text may be restricted)$$Hfree_for_read</backlink></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>arXiv.org</title><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>Anharmonicity</subject><subject>Crystal defects</subject><subject>Crystal structure</subject><subject>First principles</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>High temperature</subject><subject>Mathematical analysis</subject><subject>Physics - Chemical Physics</subject><subject>Physics - Materials Science</subject><subject>Propagation modes</subject><subject>Silicon</subject><subject>Specific heat</subject><subject>Thermal expansion</subject><subject>Thermodynamic properties</subject><subject>Thermodynamics</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GOX</sourceid><recordid>eNotkMtqwzAQRUWh0JDmA7qqoGun0liynGUJfUGgXWRvJrJUK8SSK8tt_Pd1ksLAMMzhcjmE3HG2FKWU7BHj0f0sIWd8yUEJeUVmkOc8KwXADVn0_Z4xBoUCKfMZGT4P6DHS2lijU09xGvqLI02BotZh8InaEKk5dgenXaLoG4xt8KdjpM7Txn01NJm2MxHTEA1NjZmAevTYOk27GKZPcqanwdLeTSnB35Jri4feLP73nGxfnrfrt2zz8fq-ftpkuJIyK3aFEDsBKw2SC5DMGsYUE8KCKFFzXkNZW1QAaLhlhV6BVjVnO20YRyvzObm_xJ6dVF10LcaxOrmpzm4m4uFCTDW_B9Onah-G6KdOFSjFeVmoQuV_OhZo5g</recordid><startdate>20230130</startdate><enddate>20230130</enddate><creator>Kondrin, M V</creator><creator>Lebed, Y B</creator><creator>Brazhkin, V V</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>GOX</scope></search><sort><creationdate>20230130</creationdate><title>Planar defects as a way to account for explicit anharmonicity in high temperature thermodynamic properties of silicon</title><author>Kondrin, M V ; Lebed, Y B ; Brazhkin, V V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a955-6b644b429c2514250fe007044f248ac11d28dfa722ae1f06c92c7d10bce01af53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Anharmonicity</topic><topic>Crystal defects</topic><topic>Crystal structure</topic><topic>First principles</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>High temperature</topic><topic>Mathematical analysis</topic><topic>Physics - Chemical Physics</topic><topic>Physics - Materials Science</topic><topic>Propagation modes</topic><topic>Silicon</topic><topic>Specific heat</topic><topic>Thermal expansion</topic><topic>Thermodynamic properties</topic><topic>Thermodynamics</topic><toplevel>online_resources</toplevel><creatorcontrib>Kondrin, M V</creatorcontrib><creatorcontrib>Lebed, Y B</creatorcontrib><creatorcontrib>Brazhkin, V V</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><collection>arXiv.org</collection><jtitle>arXiv.org</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>arXiv.org</jtitle><date>2023-01-30</date><risdate>2023</risdate><eissn>2331-8422</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. This contribution turns out to be significantly greater than the one calculated in quasi-harmonic approximation.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.2301.12745</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | EISSN: 2331-8422 |
| ispartof | arXiv.org, 2023-01 |
| issn | 2331-8422 |
| language | eng |
| recordid | cdi_arxiv_primary_2301_12745 |
| source | Freely Accessible Journals; arXiv.org |
| subjects | Anharmonicity Crystal defects Crystal structure First principles Free energy Heat of formation High temperature Mathematical analysis Physics - Chemical Physics Physics - Materials Science Propagation modes Silicon Specific heat Thermal expansion Thermodynamic properties Thermodynamics |
| title | Planar defects as a way to account for explicit anharmonicity in high temperature thermodynamic properties of silicon |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-25T14%3A10%3A05IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_arxiv&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Planar%20defects%20as%20a%20way%20to%20account%20for%20explicit%20anharmonicity%20in%20high%20temperature%20thermodynamic%20properties%20of%20silicon&rft.jtitle=arXiv.org&rft.au=Kondrin,%20M%20V&rft.date=2023-01-30&rft.eissn=2331-8422&rft_id=info:doi/10.48550/arxiv.2301.12745&rft_dat=%3Cproquest_arxiv%3E2771186767%3C/proquest_arxiv%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2771186767&rft_id=info:pmid/&rfr_iscdi=true |