Saddle-point energies and monte carlo simulation of the long-range order relaxation in CoPt
Identifieur interne : 000938 ( Main/Exploration ); précédent : 000937; suivant : 000939Saddle-point energies and monte carlo simulation of the long-range order relaxation in CoPt
Auteurs : M. Allalen [Allemagne, Algérie] ; H. Bouzar [Algérie] ; T. Mehaddene [Allemagne]Source :
- The European physical journal. B, Condensed matter physics [ 1434-6028 ] ; 2005.
Descripteurs français
- Pascal (Inist)
- Point col, Méthode Monte Carlo, Ordre longue distance, Simulation ordinateur, Méthode dynamique moléculaire, Théorie n corps, Cinétique, Approximation liaison forte, Migration lacune, Transformation ordre désordre, Relaxation structurale, Cobalt alliage, Platine alliage, Métal transition alliage, 6460C.
English descriptors
- KwdEn :
Abstract
We present atomic-scale computer simulations in equiatomic L10-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined using a Tight-Binding formalism within the Second-Moment Approximation. It is used to evaluate the different saddle-point energies involved in a vacancy-atom exchange between nearest-neighbour sites. The potential and the saddle-point energies have been used to simulate the relaxation of the long-range order in CoPt using a Monte Carlo technique. A vacancy migration energy of 0.73 ± 0.15 eV and an order-disorder transition temperature of 935 K have been found.
Affiliations:
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Bouzar</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>LPCQ, University M. Mammeri</s1><s2>15000 Tizi-Ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>15000 Tizi-Ouzou</wicri:noRegion></affiliation></author><author><name sortKey="Mehaddene, T" sort="Mehaddene, T" uniqKey="Mehaddene T" first="T." last="Mehaddene">T. Mehaddene</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Physik Department E13/FRM II, TU München</s1><s2>85747 Garching</s2><s3>DEU</s3><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><wicri:noRegion>85747 Garching</wicri:noRegion><wicri:noRegion>TU München</wicri:noRegion><wicri:noRegion>85747 Garching</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">05-0365367</idno><date when="2005">2005</date><idno type="stanalyst">PASCAL 05-0365367 INIST</idno><idno type="RBID">Pascal:05-0365367</idno><idno type="wicri:Area/PascalFrancis/Corpus">000179</idno><idno type="wicri:Area/PascalFrancis/Curation">000116</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000179</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000179</idno><idno type="wicri:doubleKey">1434-6028:2005:Allalen M:saddle:point:energies</idno><idno type="wicri:Area/Main/Merge">000949</idno><idno type="wicri:Area/Main/Curation">000938</idno><idno type="wicri:Area/Main/Exploration">000938</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Saddle-point energies and monte carlo simulation of the long-range order relaxation in CoPt</title><author><name sortKey="Allalen, M" sort="Allalen, M" uniqKey="Allalen M" first="M." last="Allalen">M. Allalen</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Universität Osnabrück, Fachbereich Physik</s1><s2>49069 Osnabruck</s2><s3>DEU</s3><sZ>1 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Basse-Saxe</region><settlement type="city">Osnabrück</settlement></placeName></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>LPCQ, University M. Mammeri</s1><s2>15000 Tizi-Ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>15000 Tizi-Ouzou</wicri:noRegion></affiliation></author><author><name sortKey="Bouzar, H" sort="Bouzar, H" uniqKey="Bouzar H" first="H." last="Bouzar">H. Bouzar</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>LPCQ, University M. Mammeri</s1><s2>15000 Tizi-Ouzou</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>15000 Tizi-Ouzou</wicri:noRegion></affiliation></author><author><name sortKey="Mehaddene, T" sort="Mehaddene, T" uniqKey="Mehaddene T" first="T." last="Mehaddene">T. Mehaddene</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Physik Department E13/FRM II, TU München</s1><s2>85747 Garching</s2><s3>DEU</s3><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><wicri:noRegion>85747 Garching</wicri:noRegion><wicri:noRegion>TU München</wicri:noRegion><wicri:noRegion>85747 Garching</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">The European physical journal. B, Condensed matter physics</title><title level="j" type="abbreviated">Eur. phys. j., B Cond. matter phys.</title><idno type="ISSN">1434-6028</idno><imprint><date when="2005">2005</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">The European physical journal. B, Condensed matter physics</title><title level="j" type="abbreviated">Eur. phys. j., B Cond. matter phys.</title><idno type="ISSN">1434-6028</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Cobalt alloys</term><term>Computerized simulation</term><term>Kinetics</term><term>Long-range order</term><term>Many body theory</term><term>Molecular dynamics method</term><term>Monte Carlo methods</term><term>Order-disorder transformations</term><term>Platinum alloys</term><term>Saddle point</term><term>Structure relaxation</term><term>Tight binding approximation</term><term>Transition element alloys</term><term>Vacancy migration</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Point col</term><term>Méthode Monte Carlo</term><term>Ordre longue distance</term><term>Simulation ordinateur</term><term>Méthode dynamique moléculaire</term><term>Théorie n corps</term><term>Cinétique</term><term>Approximation liaison forte</term><term>Migration lacune</term><term>Transformation ordre désordre</term><term>Relaxation structurale</term><term>Cobalt alliage</term><term>Platine alliage</term><term>Métal transition alliage</term><term>6460C</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We present atomic-scale computer simulations in equiatomic L1<sub>0</sub>-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined using a Tight-Binding formalism within the Second-Moment Approximation. It is used to evaluate the different saddle-point energies involved in a vacancy-atom exchange between nearest-neighbour sites. The potential and the saddle-point energies have been used to simulate the relaxation of the long-range order in CoPt using a Monte Carlo technique. A vacancy migration energy of 0.73 ± 0.15 eV and an order-disorder transition temperature of 935 K have been found.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Allemagne</li></country><region><li>Basse-Saxe</li></region><settlement><li>Osnabrück</li></settlement></list><tree><country name="Allemagne"><region name="Basse-Saxe"><name sortKey="Allalen, M" sort="Allalen, M" uniqKey="Allalen M" first="M." last="Allalen">M. Allalen</name></region><name sortKey="Mehaddene, T" sort="Mehaddene, T" uniqKey="Mehaddene T" first="T." last="Mehaddene">T. Mehaddene</name></country><country name="Algérie"><noRegion><name sortKey="Allalen, M" sort="Allalen, M" uniqKey="Allalen M" first="M." last="Allalen">M. Allalen</name></noRegion><name sortKey="Bouzar, H" sort="Bouzar, H" uniqKey="Bouzar H" first="H." last="Bouzar">H. Bouzar</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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