First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.
Identifieur interne : 000094 ( PubMed/Checkpoint ); précédent : 000093; suivant : 000095First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.
Auteurs : E H Megchiche [Algérie] ; C. Mijoule ; M. AmaroucheSource :
- Journal of physics. Condensed matter : an Institute of Physics journal [ 1361-648X ] ; 2010.
Abstract
The energetic properties of the divacancy defect in fcc nickel are studied by ab initio calculations based on density functional theory. The formation and binding enthalpies of the divacancy in the first (1nn), second (2nn) and third (3nn) nearest-neighbor configurations are presented. Results show that the 1nn divacancy configuration is the most stable with a formation enthalpy H(2v)(f) of 2.71 eV and a small binding energy H(2v)(b) of 0.03 eV. In the 2nn configuration, the monovacancy-monovacancy interaction is repulsive, and it vanishes in the 3nn configuration. The migration process of the divacancy in its stable configuration is studied. We find that the divacancy migrates in the (111) plane by successive rotational steps of 60°. The corresponding migration enthalpy H(2v)(m) is predicted to be 0.59 eV, about half of that found for the monovacancy. For a better comparison of our results with high temperature experimental data, we have analyzed the effects of thermal expansion. Our results show that the inclusion of thermal expansion allows us to reproduce satisfactorily the experimental predictions.
DOI: 10.1088/0953-8984/22/48/485502
PubMed: 21406748
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
pubmed:21406748Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.</title>
<author><name sortKey="Megchiche, E H" sort="Megchiche, E H" uniqKey="Megchiche E" first="E H" last="Megchiche">E H Megchiche</name>
<affiliation wicri:level="1"><nlm:affiliation>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri, Tizi-ouzou, Algeria.</nlm:affiliation>
<country xml:lang="fr">Algérie</country>
<wicri:regionArea>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri, Tizi-ouzou</wicri:regionArea>
<wicri:noRegion>Tizi-ouzou</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Mijoule, C" sort="Mijoule, C" uniqKey="Mijoule C" first="C" last="Mijoule">C. Mijoule</name>
</author>
<author><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M" last="Amarouche">M. Amarouche</name>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2010">2010</date>
<idno type="RBID">pubmed:21406748</idno>
<idno type="pmid">21406748</idno>
<idno type="doi">10.1088/0953-8984/22/48/485502</idno>
<idno type="wicri:Area/PubMed/Corpus">000094</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000094</idno>
<idno type="wicri:Area/PubMed/Curation">000094</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000094</idno>
<idno type="wicri:Area/PubMed/Checkpoint">000094</idno>
<idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000094</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.</title>
<author><name sortKey="Megchiche, E H" sort="Megchiche, E H" uniqKey="Megchiche E" first="E H" last="Megchiche">E H Megchiche</name>
<affiliation wicri:level="1"><nlm:affiliation>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri, Tizi-ouzou, Algeria.</nlm:affiliation>
<country xml:lang="fr">Algérie</country>
<wicri:regionArea>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri, Tizi-ouzou</wicri:regionArea>
<wicri:noRegion>Tizi-ouzou</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Mijoule, C" sort="Mijoule, C" uniqKey="Mijoule C" first="C" last="Mijoule">C. Mijoule</name>
</author>
<author><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M" last="Amarouche">M. Amarouche</name>
</author>
</analytic>
<series><title level="j">Journal of physics. Condensed matter : an Institute of Physics journal</title>
<idno type="eISSN">1361-648X</idno>
<imprint><date when="2010" type="published">2010</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">The energetic properties of the divacancy defect in fcc nickel are studied by ab initio calculations based on density functional theory. The formation and binding enthalpies of the divacancy in the first (1nn), second (2nn) and third (3nn) nearest-neighbor configurations are presented. Results show that the 1nn divacancy configuration is the most stable with a formation enthalpy H(2v)(f) of 2.71 eV and a small binding energy H(2v)(b) of 0.03 eV. In the 2nn configuration, the monovacancy-monovacancy interaction is repulsive, and it vanishes in the 3nn configuration. The migration process of the divacancy in its stable configuration is studied. We find that the divacancy migrates in the (111) plane by successive rotational steps of 60°. The corresponding migration enthalpy H(2v)(m) is predicted to be 0.59 eV, about half of that found for the monovacancy. For a better comparison of our results with high temperature experimental data, we have analyzed the effects of thermal expansion. Our results show that the inclusion of thermal expansion allows us to reproduce satisfactorily the experimental predictions.</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">21406748</PMID>
<DateCreated><Year>2011</Year>
<Month>03</Month>
<Day>16</Day>
</DateCreated>
<DateCompleted><Year>2011</Year>
<Month>08</Month>
<Day>09</Day>
</DateCompleted>
<DateRevised><Year>2011</Year>
<Month>03</Month>
<Day>16</Day>
</DateRevised>
<Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1361-648X</ISSN>
<JournalIssue CitedMedium="Internet"><Volume>22</Volume>
<Issue>48</Issue>
<PubDate><Year>2010</Year>
<Month>Dec</Month>
<Day>08</Day>
</PubDate>
</JournalIssue>
<Title>Journal of physics. Condensed matter : an Institute of Physics journal</Title>
<ISOAbbreviation>J Phys Condens Matter</ISOAbbreviation>
</Journal>
<ArticleTitle>First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.</ArticleTitle>
<Pagination><MedlinePgn>485502</MedlinePgn>
</Pagination>
<ELocationID EIdType="doi" ValidYN="Y">10.1088/0953-8984/22/48/485502</ELocationID>
<Abstract><AbstractText>The energetic properties of the divacancy defect in fcc nickel are studied by ab initio calculations based on density functional theory. The formation and binding enthalpies of the divacancy in the first (1nn), second (2nn) and third (3nn) nearest-neighbor configurations are presented. Results show that the 1nn divacancy configuration is the most stable with a formation enthalpy H(2v)(f) of 2.71 eV and a small binding energy H(2v)(b) of 0.03 eV. In the 2nn configuration, the monovacancy-monovacancy interaction is repulsive, and it vanishes in the 3nn configuration. The migration process of the divacancy in its stable configuration is studied. We find that the divacancy migrates in the (111) plane by successive rotational steps of 60°. The corresponding migration enthalpy H(2v)(m) is predicted to be 0.59 eV, about half of that found for the monovacancy. For a better comparison of our results with high temperature experimental data, we have analyzed the effects of thermal expansion. Our results show that the inclusion of thermal expansion allows us to reproduce satisfactorily the experimental predictions.</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Megchiche</LastName>
<ForeName>E H</ForeName>
<Initials>EH</Initials>
<AffiliationInfo><Affiliation>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri, Tizi-ouzou, Algeria.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Mijoule</LastName>
<ForeName>C</ForeName>
<Initials>C</Initials>
</Author>
<Author ValidYN="Y"><LastName>Amarouche</LastName>
<ForeName>M</ForeName>
<Initials>M</Initials>
</Author>
</AuthorList>
<Language>eng</Language>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2010</Year>
<Month>11</Month>
<Day>16</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>England</Country>
<MedlineTA>J Phys Condens Matter</MedlineTA>
<NlmUniqueID>101165248</NlmUniqueID>
<ISSNLinking>0953-8984</ISSNLinking>
</MedlineJournalInfo>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2011</Year>
<Month>3</Month>
<Day>17</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="pubmed"><Year>2011</Year>
<Month>3</Month>
<Day>17</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2011</Year>
<Month>3</Month>
<Day>17</Day>
<Hour>6</Hour>
<Minute>1</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>ppublish</PublicationStatus>
<ArticleIdList><ArticleId IdType="pubmed">21406748</ArticleId>
<ArticleId IdType="pii">S0953-8984(10)61451-8</ArticleId>
<ArticleId IdType="doi">10.1088/0953-8984/22/48/485502</ArticleId>
</ArticleIdList>
</PubmedData>
</pubmed>
<affiliations><list><country><li>Algérie</li>
</country>
</list>
<tree><noCountry><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M" last="Amarouche">M. Amarouche</name>
<name sortKey="Mijoule, C" sort="Mijoule, C" uniqKey="Mijoule C" first="C" last="Mijoule">C. Mijoule</name>
</noCountry>
<country name="Algérie"><noRegion><name sortKey="Megchiche, E H" sort="Megchiche, E H" uniqKey="Megchiche E" first="E H" last="Megchiche">E H Megchiche</name>
</noRegion>
</country>
</tree>
</affiliations>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Terre/explor/NickelMaghrebV1/Data/PubMed/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000094 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd -nk 000094 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Wicri/Terre |area= NickelMaghrebV1 |flux= PubMed |étape= Checkpoint |type= RBID |clé= pubmed:21406748 |texte= First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/RBID.i -Sk "pubmed:21406748" \ | HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd \ | NlmPubMed2Wicri -a NickelMaghrebV1
This area was generated with Dilib version V0.6.27. |