“Migration energy” for impurity diffusion in crystalline solids: A closer look

Point defect mediated diffusion of impurities in crystalline materials involves a sequence of several processes, which are repeated in varying combinations a multiple number of times. The concept of “activation energy” has been borrowed from simple chemical reactions, where the reactants are postula...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of applied physics 2004-12, Vol.96 (12), p.7095-7107
Hauptverfasser: Ramanarayanan, Panchapakesan, Srinivasan, Balaji, Cho, Kyeongjae, Clemens, Bruce M.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 7107
container_issue 12
container_start_page 7095
container_title Journal of applied physics
container_volume 96
creator Ramanarayanan, Panchapakesan
Srinivasan, Balaji
Cho, Kyeongjae
Clemens, Bruce M.
description Point defect mediated diffusion of impurities in crystalline materials involves a sequence of several processes, which are repeated in varying combinations a multiple number of times. The concept of “activation energy” has been borrowed from simple chemical reactions, where the reactants are postulated to form an activated complex before decomposing into products. While ideas such as the smallest rate (or the rates of a select few “important” processes) being the rate determining step and hence the overall activation energy may be applicable in the case of chemical reactions that are sequential, such ideas are shown to be too simplistic to be applicable to describe diffusion in the crystalline phase. In this paper, we present a systematic scheme to arrive at the macroscopic activation energy in terms of the energy barriers for the constituent microscopic processes. We apply this scheme to the case of vacancy mediated diffusion of impurities in a diamond lattice. We present results of numerical verification of the scheme performed by kinetic Monte Carlo simulations based on the energy barriers obtained using the density functional theory within the local density approximation. We then present observations on the dependence of the macroscopic “migration energy” on the energy barriers for the constituent microscopic processes. As an illustration of how the energy barriers for the microscopic processes can be affected, we present first principles calculation of the effect of biaxial strain on these energy barriers.
doi_str_mv 10.1063/1.1809254
format Article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_1809254</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_1809254</sourcerecordid><originalsourceid>FETCH-LOGICAL-c229t-6d939fdf21a393c999e39a750e992982882f20e63fe0601fd272c2a30898283a3</originalsourceid><addsrcrecordid>eNotkM1KAzEUhYMoOFYXvkG2Lqbe3Dgzue5K8Q8qguh6CJmkRNNJSaaL2fVB9OX6JLbY1VmcwwfnY-xawFRALW_FVCggrO5OWCFAUdlUFZyyAgBFqaihc3aR8xeAEEpSwd53259Xv0x68LHntrdpOe62v9zFxP1qvUl-GHnnndvkw8D33KQxDzoE31ueY_BdvuczbkLMNvEQ4_clO3M6ZHt1zAn7fHz4mD-Xi7enl_lsURpEGsq6I0mucyi0JGmIyErSTQWWCEmhUugQbC2dhRqE67BBg1ruT-1LqeWE3fxzTYo5J-vadfIrncZWQHuQ0Yr2KEP-ASo9Us0</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>“Migration energy” for impurity diffusion in crystalline solids: A closer look</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><creator>Ramanarayanan, Panchapakesan ; Srinivasan, Balaji ; Cho, Kyeongjae ; Clemens, Bruce M.</creator><creatorcontrib>Ramanarayanan, Panchapakesan ; Srinivasan, Balaji ; Cho, Kyeongjae ; Clemens, Bruce M.</creatorcontrib><description>Point defect mediated diffusion of impurities in crystalline materials involves a sequence of several processes, which are repeated in varying combinations a multiple number of times. The concept of “activation energy” has been borrowed from simple chemical reactions, where the reactants are postulated to form an activated complex before decomposing into products. While ideas such as the smallest rate (or the rates of a select few “important” processes) being the rate determining step and hence the overall activation energy may be applicable in the case of chemical reactions that are sequential, such ideas are shown to be too simplistic to be applicable to describe diffusion in the crystalline phase. In this paper, we present a systematic scheme to arrive at the macroscopic activation energy in terms of the energy barriers for the constituent microscopic processes. We apply this scheme to the case of vacancy mediated diffusion of impurities in a diamond lattice. We present results of numerical verification of the scheme performed by kinetic Monte Carlo simulations based on the energy barriers obtained using the density functional theory within the local density approximation. We then present observations on the dependence of the macroscopic “migration energy” on the energy barriers for the constituent microscopic processes. As an illustration of how the energy barriers for the microscopic processes can be affected, we present first principles calculation of the effect of biaxial strain on these energy barriers.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.1809254</identifier><language>eng</language><ispartof>Journal of applied physics, 2004-12, Vol.96 (12), p.7095-7107</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c229t-6d939fdf21a393c999e39a750e992982882f20e63fe0601fd272c2a30898283a3</citedby><cites>FETCH-LOGICAL-c229t-6d939fdf21a393c999e39a750e992982882f20e63fe0601fd272c2a30898283a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids></links><search><creatorcontrib>Ramanarayanan, Panchapakesan</creatorcontrib><creatorcontrib>Srinivasan, Balaji</creatorcontrib><creatorcontrib>Cho, Kyeongjae</creatorcontrib><creatorcontrib>Clemens, Bruce M.</creatorcontrib><title>“Migration energy” for impurity diffusion in crystalline solids: A closer look</title><title>Journal of applied physics</title><description>Point defect mediated diffusion of impurities in crystalline materials involves a sequence of several processes, which are repeated in varying combinations a multiple number of times. The concept of “activation energy” has been borrowed from simple chemical reactions, where the reactants are postulated to form an activated complex before decomposing into products. While ideas such as the smallest rate (or the rates of a select few “important” processes) being the rate determining step and hence the overall activation energy may be applicable in the case of chemical reactions that are sequential, such ideas are shown to be too simplistic to be applicable to describe diffusion in the crystalline phase. In this paper, we present a systematic scheme to arrive at the macroscopic activation energy in terms of the energy barriers for the constituent microscopic processes. We apply this scheme to the case of vacancy mediated diffusion of impurities in a diamond lattice. We present results of numerical verification of the scheme performed by kinetic Monte Carlo simulations based on the energy barriers obtained using the density functional theory within the local density approximation. We then present observations on the dependence of the macroscopic “migration energy” on the energy barriers for the constituent microscopic processes. As an illustration of how the energy barriers for the microscopic processes can be affected, we present first principles calculation of the effect of biaxial strain on these energy barriers.</description><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNotkM1KAzEUhYMoOFYXvkG2Lqbe3Dgzue5K8Q8qguh6CJmkRNNJSaaL2fVB9OX6JLbY1VmcwwfnY-xawFRALW_FVCggrO5OWCFAUdlUFZyyAgBFqaihc3aR8xeAEEpSwd53259Xv0x68LHntrdpOe62v9zFxP1qvUl-GHnnndvkw8D33KQxDzoE31ueY_BdvuczbkLMNvEQ4_clO3M6ZHt1zAn7fHz4mD-Xi7enl_lsURpEGsq6I0mucyi0JGmIyErSTQWWCEmhUugQbC2dhRqE67BBg1ruT-1LqeWE3fxzTYo5J-vadfIrncZWQHuQ0Yr2KEP-ASo9Us0</recordid><startdate>20041215</startdate><enddate>20041215</enddate><creator>Ramanarayanan, Panchapakesan</creator><creator>Srinivasan, Balaji</creator><creator>Cho, Kyeongjae</creator><creator>Clemens, Bruce M.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20041215</creationdate><title>“Migration energy” for impurity diffusion in crystalline solids: A closer look</title><author>Ramanarayanan, Panchapakesan ; Srinivasan, Balaji ; Cho, Kyeongjae ; Clemens, Bruce M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c229t-6d939fdf21a393c999e39a750e992982882f20e63fe0601fd272c2a30898283a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ramanarayanan, Panchapakesan</creatorcontrib><creatorcontrib>Srinivasan, Balaji</creatorcontrib><creatorcontrib>Cho, Kyeongjae</creatorcontrib><creatorcontrib>Clemens, Bruce M.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ramanarayanan, Panchapakesan</au><au>Srinivasan, Balaji</au><au>Cho, Kyeongjae</au><au>Clemens, Bruce M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>“Migration energy” for impurity diffusion in crystalline solids: A closer look</atitle><jtitle>Journal of applied physics</jtitle><date>2004-12-15</date><risdate>2004</risdate><volume>96</volume><issue>12</issue><spage>7095</spage><epage>7107</epage><pages>7095-7107</pages><issn>0021-8979</issn><eissn>1089-7550</eissn><abstract>Point defect mediated diffusion of impurities in crystalline materials involves a sequence of several processes, which are repeated in varying combinations a multiple number of times. The concept of “activation energy” has been borrowed from simple chemical reactions, where the reactants are postulated to form an activated complex before decomposing into products. While ideas such as the smallest rate (or the rates of a select few “important” processes) being the rate determining step and hence the overall activation energy may be applicable in the case of chemical reactions that are sequential, such ideas are shown to be too simplistic to be applicable to describe diffusion in the crystalline phase. In this paper, we present a systematic scheme to arrive at the macroscopic activation energy in terms of the energy barriers for the constituent microscopic processes. We apply this scheme to the case of vacancy mediated diffusion of impurities in a diamond lattice. We present results of numerical verification of the scheme performed by kinetic Monte Carlo simulations based on the energy barriers obtained using the density functional theory within the local density approximation. We then present observations on the dependence of the macroscopic “migration energy” on the energy barriers for the constituent microscopic processes. As an illustration of how the energy barriers for the microscopic processes can be affected, we present first principles calculation of the effect of biaxial strain on these energy barriers.</abstract><doi>10.1063/1.1809254</doi><tpages>13</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-8979
ispartof Journal of applied physics, 2004-12, Vol.96 (12), p.7095-7107
issn 0021-8979
1089-7550
language eng
recordid cdi_crossref_primary_10_1063_1_1809254
source AIP Journals Complete; AIP Digital Archive
title “Migration energy” for impurity diffusion in crystalline solids: A closer look
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-08T23%3A01%3A03IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=%E2%80%9CMigration%20energy%E2%80%9D%20for%20impurity%20diffusion%20in%20crystalline%20solids:%20A%20closer%20look&rft.jtitle=Journal%20of%20applied%20physics&rft.au=Ramanarayanan,%20Panchapakesan&rft.date=2004-12-15&rft.volume=96&rft.issue=12&rft.spage=7095&rft.epage=7107&rft.pages=7095-7107&rft.issn=0021-8979&rft.eissn=1089-7550&rft_id=info:doi/10.1063/1.1809254&rft_dat=%3Ccrossref%3E10_1063_1_1809254%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true