Electric field gradients in 111In-doped (Hf/Zr)3Al2 and (Hf/Zr)4Al3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference
Identifieur interne : 004328 ( Main/Repository ); précédent : 004327; suivant : 004329Electric field gradients in 111In-doped (Hf/Zr)3Al2 and (Hf/Zr)4Al3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference
Auteurs : RBID : Pascal:10-0289714Descripteurs français
- Pascal (Inist)
- Gradient champ électrique, Distance interatomique, Calcul ab initio, Corrélation angulaire perturbée, Interaction quadripolaire, Interaction hyperfine, Calcul APW, Site cristallographique, Structure locale, Sonde atomique, Addition indium, Polycristal, Hafnium alliage, Zirconium alliage, Aluminium alliage, Composé intermétallique.
English descriptors
- KwdEn :
- APW calculations, Ab initio calculations, Aluminium alloys, Atom probe, Crystallographic site, Electric field gradients, Hafnium alloys, Hyperfine interactions, Indium additions, Interatomic distances, Intermetallic compounds, Local structure, Perturbed angular correlation, Polycrystals, Quadrupole interactions, Zirconium alloys.
Abstract
The quadrupolar hyperfine interactions of in-diffused 111In → 111Cd probes in polycrystalline isostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)3Al2 were investigated. A strong preference of 111In solutes for the contaminant (Zr/Hf)3Al2 minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)3Al2 compounds and to understand the preferential site occupation of the minority phases by the 111In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Electric field gradients in <sup>111</sup>In-doped (Hf/Zr)<sub>3</sub>Al<sub>2</sub> and (Hf/Zr)<sub>4</sub>Al<sub>3</sub> mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference</title><author><name sortKey="Errico, L A" uniqKey="Errico L">L. A. Errico</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Departamento de Fisica and Instituto de Física La Plata (IFLP, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67</s1><s2>1900 La Plata</s2><s3>ARG</s3><sZ>1 aut.</sZ></inist:fA14><country>Argentine</country><wicri:noRegion>1900 La Plata</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, Pergamino</s1><s2>CP 2700, Buenos Aires</s2><s3>ARG</s3><sZ>1 aut.</sZ></inist:fA14><country>Argentine</country><wicri:noRegion>CP 2700, Buenos Aires</wicri:noRegion></affiliation></author><author><name sortKey="Petrilli, H M" uniqKey="Petrilli H">H. M. Petrilli</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Instituto de Fisica, Universidade de Sao Paulo, CP 66318</s1><s2>05315-970 Sao Paulo, SP</s2><s3>BRA</s3><sZ>2 aut.</sZ></inist:fA14><country>Brésil</country><wicri:noRegion>05315-970 Sao Paulo, SP</wicri:noRegion></affiliation></author><author><name sortKey="Terrazos, L A" uniqKey="Terrazos L">L. A. Terrazos</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Universidade Federal de Campina Grande, Centro de Educaçăo e Saude</s1><s2>Cuite PB 5817-000</s2><s3>BRA</s3><sZ>3 aut.</sZ></inist:fA14><country>Brésil</country><wicri:noRegion>Cuite PB 5817-000</wicri:noRegion></affiliation></author><author><name sortKey="Kulinska, A" uniqKey="Kulinska A">A. Kulinska</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Institute of Nuclear Physics Polish Academy of Sciences, Radzikowskiego 152</s1><s2>31-342 Kraków</s2><s3>POL</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Pologne</country><wicri:noRegion>31-342 Kraków</wicri:noRegion></affiliation><affiliation wicri:level="3"><inist:fA14 i1="06"><s1>II. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1</s1><s2>37077 Göttingen</s2><s3>DEU</s3><sZ>4 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Basse-Saxe</region><settlement type="city">Göttingen</settlement></placeName></affiliation></author><author><name sortKey="Wodniecki, P" uniqKey="Wodniecki P">P. Wodniecki</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Institute of Nuclear Physics Polish Academy of Sciences, Radzikowskiego 152</s1><s2>31-342 Kraków</s2><s3>POL</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Pologne</country><wicri:noRegion>31-342 Kraków</wicri:noRegion></affiliation></author><author><name sortKey="Lieb, K P" uniqKey="Lieb K">K. P. Lieb</name><affiliation wicri:level="3"><inist:fA14 i1="06"><s1>II. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1</s1><s2>37077 Göttingen</s2><s3>DEU</s3><sZ>4 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Basse-Saxe</region><settlement type="city">Göttingen</settlement></placeName></affiliation></author><author><name sortKey="Uhrmacher, M" uniqKey="Uhrmacher M">M. Uhrmacher</name><affiliation wicri:level="3"><inist:fA14 i1="06"><s1>II. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1</s1><s2>37077 Göttingen</s2><s3>DEU</s3><sZ>4 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="2">Basse-Saxe</region><settlement type="city">Göttingen</settlement></placeName></affiliation></author><author><name sortKey="Belosevic Cavor, J" uniqKey="Belosevic Cavor J">J. Belosevic-Cavor</name><affiliation wicri:level="1"><inist:fA14 i1="07"><s1>VINCA Institute of Nuclear Sciences</s1><s2>11001 Belgrade</s2><s3>SRB</s3><sZ>8 aut.</sZ><sZ>9 aut.</sZ></inist:fA14><country>Serbie</country><wicri:noRegion>VINCA Institute of Nuclear Sciences</wicri:noRegion></affiliation></author><author><name sortKey="Koteski, V" uniqKey="Koteski V">V. Koteski</name><affiliation wicri:level="1"><inist:fA14 i1="07"><s1>VINCA Institute of Nuclear Sciences</s1><s2>11001 Belgrade</s2><s3>SRB</s3><sZ>8 aut.</sZ><sZ>9 aut.</sZ></inist:fA14><country>Serbie</country><wicri:noRegion>VINCA Institute of Nuclear Sciences</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">10-0289714</idno><date when="2010">2010</date><idno type="stanalyst">PASCAL 10-0289714 INIST</idno><idno type="RBID">Pascal:10-0289714</idno><idno type="wicri:Area/Main/Corpus">004335</idno><idno type="wicri:Area/Main/Repository">004328</idno></publicationStmt><seriesStmt><idno type="ISSN">0953-8984</idno><title level="j" type="abbreviated">J. phys., Condens. matter : (Print)</title><title level="j" type="main">Journal of physics. Condensed matter : (Print)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Ab initio calculations</term><term>Aluminium alloys</term><term>Atom probe</term><term>Crystallographic site</term><term>Electric field gradients</term><term>Hafnium alloys</term><term>Hyperfine interactions</term><term>Indium additions</term><term>Interatomic distances</term><term>Intermetallic compounds</term><term>Local structure</term><term>Perturbed angular correlation</term><term>Polycrystals</term><term>Quadrupole interactions</term><term>Zirconium alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Gradient champ électrique</term><term>Distance interatomique</term><term>Calcul ab initio</term><term>Corrélation angulaire perturbée</term><term>Interaction quadripolaire</term><term>Interaction hyperfine</term><term>Calcul APW</term><term>Site cristallographique</term><term>Structure locale</term><term>Sonde atomique</term><term>Addition indium</term><term>Polycristal</term><term>Hafnium alliage</term><term>Zirconium alliage</term><term>Aluminium alliage</term><term>Composé intermétallique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The quadrupolar hyperfine interactions of in-diffused <sup>111</sup>In → <sup>111</sup>Cd probes in polycrystalline isostructural Zr<sub>4</sub>Al<sub>3</sub> and Hf<sub>4</sub>Al<sub>3</sub> samples containing small admixtures of the phases (Zr/Hf)<sub>3</sub>Al<sub>2</sub> were investigated. A strong preference of <sup>111</sup>In solutes for the contaminant (Zr/Hf)<sub>3</sub>Al<sub>2</sub> minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)<sub>3</sub>Al<sub>2</sub> compounds and to understand the preferential site occupation of the minority phases by the <sup>111</sup>In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0953-8984</s0></fA01><fA02 i1="01"><s0>JCOMEL</s0></fA02><fA03 i2="1"><s0>J. phys., Condens. matter : (Print)</s0></fA03><fA05><s2>22</s2></fA05><fA06><s2>21</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Electric field gradients in <sup>111</sup>In-doped (Hf/Zr)<sub>3</sub>Al<sub>2</sub> and (Hf/Zr)<sub>4</sub>Al<sub>3</sub> mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference</s1></fA08><fA11 i1="01" i2="1"><s1>ERRICO (L. A.)</s1></fA11><fA11 i1="02" i2="1"><s1>PETRILLI (H. M.)</s1></fA11><fA11 i1="03" i2="1"><s1>TERRAZOS (L. A.)</s1></fA11><fA11 i1="04" i2="1"><s1>KULINSKA (A.)</s1></fA11><fA11 i1="05" i2="1"><s1>WODNIECKI (P.)</s1></fA11><fA11 i1="06" i2="1"><s1>LIEB (K. P.)</s1></fA11><fA11 i1="07" i2="1"><s1>UHRMACHER (M.)</s1></fA11><fA11 i1="08" i2="1"><s1>BELOSEVIC-CAVOR (J.)</s1></fA11><fA11 i1="09" i2="1"><s1>KOTESKI (V.)</s1></fA11><fA14 i1="01"><s1>Departamento de Fisica and Instituto de Física La Plata (IFLP, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67</s1><s2>1900 La Plata</s2><s3>ARG</s3><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, Pergamino</s1><s2>CP 2700, Buenos Aires</s2><s3>ARG</s3><sZ>1 aut.</sZ></fA14><fA14 i1="03"><s1>Instituto de Fisica, Universidade de Sao Paulo, CP 66318</s1><s2>05315-970 Sao Paulo, SP</s2><s3>BRA</s3><sZ>2 aut.</sZ></fA14><fA14 i1="04"><s1>Universidade Federal de Campina Grande, Centro de Educaçăo e Saude</s1><s2>Cuite PB 5817-000</s2><s3>BRA</s3><sZ>3 aut.</sZ></fA14><fA14 i1="05"><s1>Institute of Nuclear Physics Polish Academy of Sciences, Radzikowskiego 152</s1><s2>31-342 Kraków</s2><s3>POL</s3><sZ>4 aut.</sZ><sZ>5 aut.</sZ></fA14><fA14 i1="06"><s1>II. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1</s1><s2>37077 Göttingen</s2><s3>DEU</s3><sZ>4 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ></fA14><fA14 i1="07"><s1>VINCA Institute of Nuclear Sciences</s1><s2>11001 Belgrade</s2><s3>SRB</s3><sZ>8 aut.</sZ><sZ>9 aut.</sZ></fA14><fA20><s2>215501.1-215501.10</s2></fA20><fA21><s1>2010</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>577E2</s2><s5>354000170408750060</s5></fA43><fA44><s0>0000</s0><s1>© 2010 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>24 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>10-0289714</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of physics. Condensed matter : (Print)</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>The quadrupolar hyperfine interactions of in-diffused <sup>111</sup>In → <sup>111</sup>Cd probes in polycrystalline isostructural Zr<sub>4</sub>Al<sub>3</sub> and Hf<sub>4</sub>Al<sub>3</sub> samples containing small admixtures of the phases (Zr/Hf)<sub>3</sub>Al<sub>2</sub> were investigated. A strong preference of <sup>111</sup>In solutes for the contaminant (Zr/Hf)<sub>3</sub>Al<sub>2</sub> minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)<sub>3</sub>Al<sub>2</sub> compounds and to understand the preferential site occupation of the minority phases by the <sup>111</sup>In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70F80</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Gradient champ électrique</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Electric field gradients</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Distance interatomique</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Interatomic distances</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Corrélation angulaire perturbée</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Perturbed angular correlation</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Interaction quadripolaire</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Quadrupole interactions</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Interaction hyperfine</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Hyperfine interactions</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Calcul APW</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>APW calculations</s0><s5>08</s5></fC03><fC03 i1="08" i2="X" l="FRE"><s0>Site cristallographique</s0><s5>09</s5></fC03><fC03 i1="08" i2="X" l="ENG"><s0>Crystallographic site</s0><s5>09</s5></fC03><fC03 i1="08" i2="X" l="SPA"><s0>Sitio cristalográfico</s0><s5>09</s5></fC03><fC03 i1="09" i2="X" l="FRE"><s0>Structure locale</s0><s5>10</s5></fC03><fC03 i1="09" i2="X" l="ENG"><s0>Local structure</s0><s5>10</s5></fC03><fC03 i1="09" i2="X" l="SPA"><s0>Estructura local</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Sonde atomique</s0><s5>12</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Atom probe</s0><s5>12</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Sonda atómica</s0><s5>12</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Addition indium</s0><s5>13</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Indium additions</s0><s5>13</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Polycristal</s0><s5>15</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Polycrystals</s0><s5>15</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Hafnium alliage</s0><s5>16</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Hafnium alloys</s0><s5>16</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Zirconium alliage</s0><s5>17</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Zirconium alloys</s0><s5>17</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Aluminium alliage</s0><s5>18</s5></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Aluminium alloys</s0><s5>18</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Composé intermétallique</s0><s5>19</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Intermetallic compounds</s0><s5>19</s5></fC03><fN21><s1>186</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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