First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects
Identifieur interne : 000122 ( France/Analysis ); précédent : 000121; suivant : 000123First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects
Auteurs : E. H. Megchiche [Algérie] ; C. Mijoule [France] ; M. Amarouche [Algérie]Source :
- Journal of physics. Condensed matter : (Print) [ 0953-8984 ] ; 2010.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Lacune, Dilatation thermique, Bilacune, Défaut, Calcul ab initio, Etude théorique, Enthalpie, Propriété thermodynamique, Chaleur formation, Energie liaison, Interaction répulsion, Diffusion(transport), Haute température, Nickel, Donnée expérimentale, Inclusion, Ni, 6172B, 7115M.
- Wicri :
- topic : Nickel.
English descriptors
- KwdEn :
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 Hf2v of 2.71 eV and a small binding energy Hb2v 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 Hm2v 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.
Affiliations:
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Pascal:11-0032714Le document en format XML
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Mijoule</name><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>CIRIMAT UMR CNRS/INP/UPS, École Nationale d'Ingénieurs en Arts Chimiques et Technologiques (ENSIACET), 4 allée Emile Monso, B.P 44362</s1><s2>Toulouse</s2><s3>FRA</s3><sZ>2 aut.</sZ></inist:fA14><country>France</country><placeName><region type="region">Occitanie (région administrative)</region><region type="old region">Midi-Pyrénées</region><settlement type="city">Toulouse</settlement></placeName></affiliation></author><author><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M." last="Amarouche">M. Amarouche</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri</s1><s2>Tizi-ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Tizi-ouzou</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">11-0032714</idno><date when="2010">2010</date><idno type="stanalyst">PASCAL 11-0032714 INIST</idno><idno type="RBID">Pascal:11-0032714</idno><idno type="wicri:Area/PascalFrancis/Corpus">000137</idno><idno type="wicri:Area/PascalFrancis/Curation">000304</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000152</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000152</idno><idno type="wicri:doubleKey">0953-8984:2010:Megchiche E:first:principles:calculations</idno><idno type="wicri:Area/Main/Merge">000435</idno><idno type="wicri:Area/Main/Curation">000424</idno><idno type="wicri:Area/Main/Exploration">000424</idno><idno type="wicri:Area/France/Extraction">000122</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">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"><inist:fA14 i1="01"><s1>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri</s1><s2>Tizi-ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><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><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>CIRIMAT UMR CNRS/INP/UPS, École Nationale d'Ingénieurs en Arts Chimiques et Technologiques (ENSIACET), 4 allée Emile Monso, B.P 44362</s1><s2>Toulouse</s2><s3>FRA</s3><sZ>2 aut.</sZ></inist:fA14><country>France</country><placeName><region type="region">Occitanie (région administrative)</region><region type="old region">Midi-Pyrénées</region><settlement type="city">Toulouse</settlement></placeName></affiliation></author><author><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M." last="Amarouche">M. Amarouche</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud Mammeri</s1><s2>Tizi-ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Tizi-ouzou</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Journal of physics. Condensed matter : (Print)</title><title level="j" type="abbreviated">J. phys., Condens. matter : (Print)</title><idno type="ISSN">0953-8984</idno><imprint><date when="2010">2010</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of physics. Condensed matter : (Print)</title><title level="j" type="abbreviated">J. phys., Condens. matter : (Print)</title><idno type="ISSN">0953-8984</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Binding energy</term><term>Defects</term><term>Density functional method</term><term>Diffusion</term><term>Divacancy</term><term>Enthalpy</term><term>Experimental data</term><term>Heat of formation</term><term>High temperature</term><term>Inclusions</term><term>Nickel</term><term>Repulsion interaction</term><term>Theoretical study</term><term>Thermal expansion</term><term>Thermodynamic properties</term><term>Vacancies</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Lacune</term><term>Dilatation thermique</term><term>Bilacune</term><term>Défaut</term><term>Calcul ab initio</term><term>Etude théorique</term><term>Enthalpie</term><term>Propriété thermodynamique</term><term>Chaleur formation</term><term>Energie liaison</term><term>Interaction répulsion</term><term>Diffusion(transport)</term><term>Haute température</term><term>Nickel</term><term>Donnée expérimentale</term><term>Inclusion</term><term>Ni</term><term>6172B</term><term>7115M</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Nickel</term></keywords></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<sup>f</sup><sub>2v</sub> of 2.71 eV and a small binding energy H<sup>b</sup><sub>2v</sub> 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<sup>m</sup><sub>2v</sub> 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><affiliations><list><country><li>Algérie</li><li>France</li></country><region><li>Midi-Pyrénées</li><li>Occitanie (région administrative)</li></region><settlement><li>Toulouse</li></settlement></list><tree><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><name sortKey="Amarouche, M" sort="Amarouche, M" uniqKey="Amarouche M" first="M." last="Amarouche">M. Amarouche</name></country><country name="France"><region name="Occitanie (région administrative)"><name sortKey="Mijoule, C" sort="Mijoule, C" uniqKey="Mijoule C" first="C." last="Mijoule">C. Mijoule</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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