Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd3 (M = Mg, In, TI)
Identifieur interne : 002276 ( Main/Repository ); précédent : 002275; suivant : 002277Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd3 (M = Mg, In, TI)
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Abstract
Based on results from density-functional calculations we present an interesting and unusual mechanism for a structural change in a certain class of intermetallic compounds that can be induced through hydrogen absorption. Through an atomic rearrangement, palladium-rich intermetallic compounds MPd3 (M = Mg, In, T1) can change the structure from a tetragonal ZrAl3 or TiAl3 type to a cubic AuCu3 type structure. Within the density-functional calculations we study a possible reaction pathway via a gliding of atomic layers with and without the presence of hydrogen. Subsequently, we argue that H-Pd interactions can be held responsible for the structural change upon hydrogen uptake, and that entropic and packing effects can explain the existence of the lower-symmetric structures in the absence of hydrogen.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd<sub>3 </sub> (M = Mg, In, TI)</title><author><name sortKey="Kunkel, N" uniqKey="Kunkel N">N. Kunkel</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Sander, J" uniqKey="Sander J">J. Sander</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Louis, N" uniqKey="Louis N">N. Louis</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Pang, Y" uniqKey="Pang Y">Y. Pang</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Dejon, L M" uniqKey="Dejon L">L. M. Dejon</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Wagener, F" uniqKey="Wagener F">F. Wagener</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Zang, Y N" uniqKey="Zang Y">Y. N. Zang</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Sayede, A" uniqKey="Sayede A">A. Sayede</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Bauer, M" uniqKey="Bauer M">M. Bauer</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Springborg, M" uniqKey="Springborg M">M. Springborg</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author><author><name sortKey="Kohlmann, H" uniqKey="Kohlmann H">H. Kohlmann</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Sarre (Land)</region><settlement type="city">Sarrebruck</settlement></placeName></affiliation></author></titleStmt><publicationStmt><idno type="inist">11-0420997</idno><date when="2011">2011</date><idno type="stanalyst">PASCAL 11-0420997 INIST</idno><idno type="RBID">Pascal:11-0420997</idno><idno type="wicri:Area/Main/Corpus">002891</idno><idno type="wicri:Area/Main/Repository">002276</idno></publicationStmt><seriesStmt><idno type="ISSN">1434-6028</idno><title level="j" type="abbreviated">Eur. phys. j., B Cond. matter phys. : (Print)</title><title level="j" type="main">The European physical journal. B, Condensed matter physics : (Print)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Atomic arrangement</term><term>Binary alloys</term><term>Crystal structure</term><term>Cubic lattices</term><term>Density functional method</term><term>Hydrogenation</term><term>Indium alloys</term><term>Intermetallic compounds</term><term>Magnesium alloys</term><term>Palladium alloys</term><term>Structure modification</term><term>Thallium alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Hydrogénation</term><term>Méthode fonctionnelle densité</term><term>Modification structure</term><term>Structure cristalline</term><term>Arrangement atomique</term><term>Alliage binaire</term><term>Magnésium alliage</term><term>Composé intermétallique</term><term>Thallium alliage</term><term>Réseau cubique</term><term>Indium alliage</term><term>Palladium alliage</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Based on results from density-functional calculations we present an interesting and unusual mechanism for a structural change in a certain class of intermetallic compounds that can be induced through hydrogen absorption. Through an atomic rearrangement, palladium-rich intermetallic compounds MPd<sub>3</sub> (M = Mg, In, T1) can change the structure from a tetragonal ZrAl<sub>3</sub> or TiAl<sub>3</sub> type to a cubic AuCu<sub>3 </sub> type structure. Within the density-functional calculations we study a possible reaction pathway via a gliding of atomic layers with and without the presence of hydrogen. Subsequently, we argue that H-Pd interactions can be held responsible for the structural change upon hydrogen uptake, and that entropic and packing effects can explain the existence of the lower-symmetric structures in the absence of hydrogen.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1434-6028</s0></fA01><fA03 i2="1"><s0>Eur. phys. j., B Cond. matter phys. : (Print)</s0></fA03><fA05><s2>82</s2></fA05><fA06><s2>1</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd<sub>3 </sub> (M = Mg, In, TI)</s1></fA08><fA11 i1="01" i2="1"><s1>KUNKEL (N.)</s1></fA11><fA11 i1="02" i2="1"><s1>SANDER (J.)</s1></fA11><fA11 i1="03" i2="1"><s1>LOUIS (N.)</s1></fA11><fA11 i1="04" i2="1"><s1>PANG (Y.)</s1></fA11><fA11 i1="05" i2="1"><s1>DEJON (L. M.)</s1></fA11><fA11 i1="06" i2="1"><s1>WAGENER (F.)</s1></fA11><fA11 i1="07" i2="1"><s1>ZANG (Y. N.)</s1></fA11><fA11 i1="08" i2="1"><s1>SAYEDE (A.)</s1></fA11><fA11 i1="09" i2="1"><s1>BAUER (M.)</s1></fA11><fA11 i1="10" i2="1"><s1>SPRINGBORG (M.)</s1></fA11><fA11 i1="11" i2="1"><s1>KOHLMANN (H.)</s1></fA11><fA14 i1="01"><s1>Department of Chemistry, University of Saarland</s1><s2>66123 Saarbrücken</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ><sZ>9 aut.</sZ><sZ>10 aut.</sZ><sZ>11 aut.</sZ></fA14><fA20><s1>1-6</s1></fA20><fA21><s1>2011</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>26688</s2><s5>354000509456420010</s5></fA43><fA44><s0>0000</s0><s1>© 2011 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>22 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>11-0420997</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>The European physical journal. B, Condensed matter physics : (Print)</s0></fA64><fA66 i1="01"><s0>FRA</s0></fA66><fC01 i1="01" l="ENG"><s0>Based on results from density-functional calculations we present an interesting and unusual mechanism for a structural change in a certain class of intermetallic compounds that can be induced through hydrogen absorption. Through an atomic rearrangement, palladium-rich intermetallic compounds MPd<sub>3</sub> (M = Mg, In, T1) can change the structure from a tetragonal ZrAl<sub>3</sub> or TiAl<sub>3</sub> type to a cubic AuCu<sub>3 </sub> type structure. Within the density-functional calculations we study a possible reaction pathway via a gliding of atomic layers with and without the presence of hydrogen. Subsequently, we argue that H-Pd interactions can be held responsible for the structural change upon hydrogen uptake, and that entropic and packing effects can explain the existence of the lower-symmetric structures in the absence of hydrogen.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60A66D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Hydrogénation</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Hydrogenation</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Density functional method</s0><s5>03</s5></fC03><fC03 i1="03" i2="X" l="FRE"><s0>Modification structure</s0><s5>04</s5></fC03><fC03 i1="03" i2="X" l="ENG"><s0>Structure modification</s0><s5>04</s5></fC03><fC03 i1="03" i2="X" l="SPA"><s0>Modificación estructural</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Structure cristalline</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Crystal structure</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Arrangement atomique</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Atomic arrangement</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Arreglo atómico</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Alliage binaire</s0><s5>11</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Binary alloys</s0><s5>11</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Magnésium alliage</s0><s5>15</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Magnesium alloys</s0><s5>15</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Composé intermétallique</s0><s5>16</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Intermetallic compounds</s0><s5>16</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Thallium alliage</s0><s5>17</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Thallium alloys</s0><s5>17</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Réseau cubique</s0><s5>18</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Cubic lattices</s0><s5>18</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Indium alliage</s0><s5>19</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Indium alloys</s0><s5>19</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Palladium alliage</s0><s5>20</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Palladium alloys</s0><s5>20</s5></fC03><fN21><s1>290</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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