First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
Identifieur interne : 000058 ( France/Analysis ); précédent : 000057; suivant : 000059First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
Auteurs : N. Moulay [Algérie] ; H. Rached [Algérie] ; M. Rabah [Algérie] ; S. Benalia [Algérie] ; D. Rached [Algérie] ; Ali H. Reshak [République tchèque, Malaisie] ; N. Benkhettou [Algérie] ; P. Ruterana [France]Source :
- Computational materials science [ 0927-0256 ] ; 2013.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Densité état électron, Effet pression, Méthode LMTO, Approximation densité locale, Moment magnétique, Ferromagnétisme, Paramètre cristallin, Constante élasticité, Alliage binaire, Yttrium alliage, Fer alliage, Composé intermétallique, Composé C15, Phase Laves, Alliage ternaire, Nickel alliage, Métal transition alliage, YFe2.
English descriptors
- KwdEn :
- Binary alloys, C15 compound, Density functional method, Elastic constants, Electronic density of states, Ferromagnetism, Intermetallic compounds, Iron alloys, LMTO method, Lattice parameters, Laves phases, Local density approximation, Magnetic moments, Nickel alloys, Pressure effects, Ternary alloys, Transition element alloys, Yttrium alloys.
Abstract
Based on first principles full potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, electronic properties and the behaviour under pressure on the magnetic moments per atoms from 0 to 85 GPa for YFe2, NiFe2 and YNiFe4 intermetallic. The magnetic per formula unit value and equilibrium lattice constant of YFe2 are calculated and compared with experimental data and theoretical results. However, this is the first predictive calculations for the structural and magnetic properties for NiFe2 and YNiFe4 compounds. From the computed elastic constants, theoretical value of Young's modulus, Shear modulus, Poisson's ratio and Lamé's coefficients, sound velocities and Debye temperature are evaluated. Our results demonstrate that NiFe2, YFe2 in C15 phase and NiYFe4 in C15b phase are mechanically stable with the large bulk moduli B0 = BVR for alloys containing atom Ni (NiFe2 = 224.7 GPa and NiYFe4 = 192.0 GPa). Finally, we have calculated the total and partial density of states for the three compounds. The partial density of states shows strong hybridization at Fermi level.
Affiliations:
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Rached</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Institute of Complex Systems, FFWP, CENAKVA-South Bohemia University CB</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 37333</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>School of Materials Engineering, University Malaysia Perlis, P.O. Box 77, d/a Pejabat Pos Besar</s1><s2>01000 Kangar, Perlis</s2><s3>MYS</s3><sZ>6 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01000 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Benkhettou, N" sort="Benkhettou, N" uniqKey="Benkhettou N" first="N." last="Benkhettou">N. Benkhettou</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Ruterana, P" sort="Ruterana, P" uniqKey="Ruterana P" first="P." last="Ruterana">P. Ruterana</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Centre de Recherche sur le Ions, les Matériaux et la Photonique CEA, CNRS, ENSICAEN, Université de Caen</s1><s3>FRA</s3><sZ>8 aut.</sZ></inist:fA14><country>France</country><wicri:noRegion>Université de Caen</wicri:noRegion><wicri:noRegion>Centre de Recherche sur le Ions, les Matériaux et la Photonique CEA, CNRS, ENSICAEN, Université de Caen</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">13-0292964</idno><date when="2013">2013</date><idno type="stanalyst">PASCAL 13-0292964 INIST</idno><idno type="RBID">Pascal:13-0292964</idno><idno type="wicri:Area/PascalFrancis/Corpus">000047</idno><idno type="wicri:Area/PascalFrancis/Curation">000394</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000057</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000057</idno><idno type="wicri:doubleKey">0927-0256:2013:Moulay N:first:principles:calculations</idno><idno type="wicri:Area/Main/Merge">000196</idno><idno type="wicri:Area/Main/Curation">000193</idno><idno type="wicri:Area/Main/Exploration">000193</idno><idno type="wicri:Area/France/Extraction">000058</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">First-principles calculations of the elastic, and electronic properties of YFe<sub>2</sub>, NiFe<sub>2</sub> and YNiFe<sub>4</sub> intermetallic compounds</title><author><name sortKey="Moulay, N" sort="Moulay, N" uniqKey="Moulay N" first="N." last="Moulay">N. Moulay</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Département de Physique, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rached, H" sort="Rached, H" uniqKey="Rached H" first="H." last="Rached">H. Rached</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rabah, M" sort="Rabah, M" uniqKey="Rabah M" first="M." last="Rabah">M. Rabah</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Institute of Complex Systems, FFWP, CENAKVA-South Bohemia University CB</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 37333</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>School of Materials Engineering, University Malaysia Perlis, P.O. Box 77, d/a Pejabat Pos Besar</s1><s2>01000 Kangar, Perlis</s2><s3>MYS</s3><sZ>6 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01000 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Benkhettou, N" sort="Benkhettou, N" uniqKey="Benkhettou N" first="N." last="Benkhettou">N. Benkhettou</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Ruterana, P" sort="Ruterana, P" uniqKey="Ruterana P" first="P." last="Ruterana">P. Ruterana</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Centre de Recherche sur le Ions, les Matériaux et la Photonique CEA, CNRS, ENSICAEN, Université de Caen</s1><s3>FRA</s3><sZ>8 aut.</sZ></inist:fA14><country>France</country><wicri:noRegion>Université de Caen</wicri:noRegion><wicri:noRegion>Centre de Recherche sur le Ions, les Matériaux et la Photonique CEA, CNRS, ENSICAEN, Université de Caen</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Binary alloys</term><term>C15 compound</term><term>Density functional method</term><term>Elastic constants</term><term>Electronic density of states</term><term>Ferromagnetism</term><term>Intermetallic compounds</term><term>Iron alloys</term><term>LMTO method</term><term>Lattice parameters</term><term>Laves phases</term><term>Local density approximation</term><term>Magnetic moments</term><term>Nickel alloys</term><term>Pressure effects</term><term>Ternary alloys</term><term>Transition element alloys</term><term>Yttrium alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Densité état électron</term><term>Effet pression</term><term>Méthode LMTO</term><term>Approximation densité locale</term><term>Moment magnétique</term><term>Ferromagnétisme</term><term>Paramètre cristallin</term><term>Constante élasticité</term><term>Alliage binaire</term><term>Yttrium alliage</term><term>Fer alliage</term><term>Composé intermétallique</term><term>Composé C15</term><term>Phase Laves</term><term>Alliage ternaire</term><term>Nickel alliage</term><term>Métal transition alliage</term><term>YFe2</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Based on first principles full potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, electronic properties and the behaviour under pressure on the magnetic moments per atoms from 0 to 85 GPa for YFe<sub>2</sub>, NiFe<sub>2</sub> and YNiFe<sub>4</sub> intermetallic. The magnetic per formula unit value and equilibrium lattice constant of YFe<sub>2</sub> are calculated and compared with experimental data and theoretical results. However, this is the first predictive calculations for the structural and magnetic properties for NiFe<sub>2</sub> and YNiFe<sub>4</sub> compounds. From the computed elastic constants, theoretical value of Young's modulus, Shear modulus, Poisson's ratio and Lamé's coefficients, sound velocities and Debye temperature are evaluated. Our results demonstrate that NiFe<sub>2</sub>, YFe<sub>2</sub> in C15 phase and NiYFe<sub>4</sub> in C15b phase are mechanically stable with the large bulk moduli B<sub>0 </sub>=<sub> </sub>B<sub>VR</sub> for alloys containing atom Ni (NiFe<sub>2</sub> = 224.7 GPa and NiYFe<sub>4</sub> = 192.0 GPa). Finally, we have calculated the total and partial density of states for the three compounds. The partial density of states shows strong hybridization at Fermi level.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>France</li><li>Malaisie</li><li>République tchèque</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Moulay, N" sort="Moulay, N" uniqKey="Moulay N" first="N." last="Moulay">N. Moulay</name></noRegion><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><name sortKey="Benkhettou, N" sort="Benkhettou, N" uniqKey="Benkhettou N" first="N." last="Benkhettou">N. Benkhettou</name><name sortKey="Rabah, M" sort="Rabah, M" uniqKey="Rabah M" first="M." last="Rabah">M. Rabah</name><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><name sortKey="Rached, H" sort="Rached, H" uniqKey="Rached H" first="H." last="Rached">H. Rached</name></country><country name="République tchèque"><noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></noRegion></country><country name="Malaisie"><noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></noRegion></country><country name="France"><noRegion><name sortKey="Ruterana, P" sort="Ruterana, P" uniqKey="Ruterana P" first="P." last="Ruterana">P. Ruterana</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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