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Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia

Identifieur interne : 007514 ( Main/Repository ); précédent : 007513; suivant : 007515

Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia

Auteurs : RBID : Pascal:07-0291815

Descripteurs français

Pascal (Inist)
- Méthode dynamique moléculaire, Diffusion(transport), Addition indium, Addition azote, Zircone stabilisée, Dynamique moléculaire, Déclin luminescence, Modèle Buckingham, Actinide, Diffusivité, Coefficient diffusion, Simulation ordinateur, Energie activation, 6630D.

English descriptors

KwdEn :
- Actinides, Activation energy, Buckingham model, Computerized simulation, Diffusion, Diffusion coefficient, Diffusivity, Indium additions, Luminescence decay, Molecular dynamics, Molecular dynamics method, Nitrogen additions, Stabilized zirconia.

Abstract

Anion diffusion was simulated in the system (Y_0.2Zr_0.8)-(O_1.72N_0.15) with the molecular dynamics (MD) technique using the program DL_POLY, employing empirical potentials of the Buckingham type. To describe nitrogen migration. nitrogen potentials had to be developed, assuming the interaction of charged nitrogen shells with a mass of 0.15 amu with cores. Comparing experimental and simulated anion diffusivities, the diffusion coefficients were found to be of similar order. However, -nitrogen diffuses five times slower than oxygen according to the computer simulation, while experimentally, the difference is reported to be smaller. Calculated activation enthalpies were 1.2 and 1.4eV, respectively, for the two elements. with pre-exponential factors of 10^-5 and 10^-4cm²/s, respectively.

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Le document en format XML

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<author><name sortKey="Kilo, M" uniqKey="Kilo M">M. Kilo</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>TU Clausthal. Fakultät für Natur-und Materialwissenschaften, Robert-Koch-Str. 42</s1>
<s2>38678 Clausthal-Zellerfeld</s2>
<s3>DEU</s3>
<sZ>1 aut.</sZ>
</inist:fA14>
<country>Allemagne</country>
<wicri:noRegion>38678 Clausthal-Zellerfeld</wicri:noRegion>
<wicri:noRegion>Robert-Koch-Str. 42</wicri:noRegion>
<wicri:noRegion>38678 Clausthal-Zellerfeld</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Homann, T" uniqKey="Homann T">T. Homann</name>
<affiliation wicri:level="3"><inist:fA14 i1="02"><s1>Universität Hannover, Lehrgebiet für Theoretische Chemie, Am Kleinen Felde 30</s1>
<s2>30167 Hannover</s2>
<s3>DEU</s3>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Allemagne</country>
<placeName><region type="land" nuts="2">Basse-Saxe</region>
<settlement type="city">Hanovre</settlement>
</placeName>
</affiliation>
</author>
<author><name sortKey="Bredow, T" uniqKey="Bredow T">T. Bredow</name>
<affiliation wicri:level="3"><inist:fA14 i1="02"><s1>Universität Hannover, Lehrgebiet für Theoretische Chemie, Am Kleinen Felde 30</s1>
<s2>30167 Hannover</s2>
<s3>DEU</s3>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Allemagne</country>
<placeName><region type="land" nuts="2">Basse-Saxe</region>
<settlement type="city">Hanovre</settlement>
</placeName>
</affiliation>
<affiliation wicri:level="3"><inist:fA14 i1="03"><s1>Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12</s1>
<s2>53115 Bonn</s2>
<s3>DEU</s3>
<sZ>3 aut.</sZ>
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<country>Allemagne</country>
<placeName><region type="land" nuts="1">Rhénanie-du-Nord-Westphalie</region>
<region type="district" nuts="2">District de Cologne</region>
<settlement type="city">Bonn</settlement>
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<date when="2007">2007</date>
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<title level="j" type="main">Philosophical magazine : (2003. Print)</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Actinides</term>
<term>Activation energy</term>
<term>Buckingham model</term>
<term>Computerized simulation</term>
<term>Diffusion</term>
<term>Diffusion coefficient</term>
<term>Diffusivity</term>
<term>Indium additions</term>
<term>Luminescence decay</term>
<term>Molecular dynamics</term>
<term>Molecular dynamics method</term>
<term>Nitrogen additions</term>
<term>Stabilized zirconia</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Méthode dynamique moléculaire</term>
<term>Diffusion(transport)</term>
<term>Addition indium</term>
<term>Addition azote</term>
<term>Zircone stabilisée</term>
<term>Dynamique moléculaire</term>
<term>Déclin luminescence</term>
<term>Modèle Buckingham</term>
<term>Actinide</term>
<term>Diffusivité</term>
<term>Coefficient diffusion</term>
<term>Simulation ordinateur</term>
<term>Energie activation</term>
<term>6630D</term>
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<front><div type="abstract" xml:lang="en">Anion diffusion was simulated in the system (Y<sub>0.2</sub>
Zr<sub>0.8</sub>
)-(O<sub>1.72</sub>
N<sub>0.15</sub>
) with the molecular dynamics (MD) technique using the program DL_POLY, employing empirical potentials of the Buckingham type. To describe nitrogen migration. nitrogen potentials had to be developed, assuming the interaction of charged nitrogen shells with a mass of 0.15 amu with cores. Comparing experimental and simulated anion diffusivities, the diffusion coefficients were found to be of similar order. However, -nitrogen diffuses five times slower than oxygen according to the computer simulation, while experimentally, the difference is reported to be smaller. Calculated activation enthalpies were 1.2 and 1.4eV, respectively, for the two elements. with pre-exponential factors of 10<sup>-5</sup>
 and 10<sup>-4</sup>
cm<sup>2</sup>
/s, respectively.</div>
</front>
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</fA05>
<fA06><s2>6</s2>
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<fA08 i1="01" i2="1" l="ENG"><s1>Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia</s1>
</fA08>
<fA11 i1="01" i2="1"><s1>KILO (M.)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>HOMANN (T.)</s1>
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<fA11 i1="03" i2="1"><s1>BREDOW (T.)</s1>
</fA11>
<fA14 i1="01"><s1>TU Clausthal. Fakultät für Natur-und Materialwissenschaften, Robert-Koch-Str. 42</s1>
<s2>38678 Clausthal-Zellerfeld</s2>
<s3>DEU</s3>
<sZ>1 aut.</sZ>
</fA14>
<fA14 i1="02"><s1>Universität Hannover, Lehrgebiet für Theoretische Chemie, Am Kleinen Felde 30</s1>
<s2>30167 Hannover</s2>
<s3>DEU</s3>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</fA14>
<fA14 i1="03"><s1>Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12</s1>
<s2>53115 Bonn</s2>
<s3>DEU</s3>
<sZ>3 aut.</sZ>
</fA14>
<fA20><s1>843-852</s1>
</fA20>
<fA21><s1>2007</s1>
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<fA23 i1="01"><s0>ENG</s0>
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<fA44><s0>0000</s0>
<s1>© 2007 INIST-CNRS. All rights reserved.</s1>
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<fA45><s0>15 ref.</s0>
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<fA66 i1="01"><s0>GBR</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>Anion diffusion was simulated in the system (Y<sub>0.2</sub>
Zr<sub>0.8</sub>
)-(O<sub>1.72</sub>
N<sub>0.15</sub>
) with the molecular dynamics (MD) technique using the program DL_POLY, employing empirical potentials of the Buckingham type. To describe nitrogen migration. nitrogen potentials had to be developed, assuming the interaction of charged nitrogen shells with a mass of 0.15 amu with cores. Comparing experimental and simulated anion diffusivities, the diffusion coefficients were found to be of similar order. However, -nitrogen diffuses five times slower than oxygen according to the computer simulation, while experimentally, the difference is reported to be smaller. Calculated activation enthalpies were 1.2 and 1.4eV, respectively, for the two elements. with pre-exponential factors of 10<sup>-5</sup>
 and 10<sup>-4</sup>
cm<sup>2</sup>
/s, respectively.</s0>
</fC01>
<fC02 i1="01" i2="3"><s0>001B60F30D</s0>
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<s5>01</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Molecular dynamics method</s0>
<s5>01</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Diffusion(transport)</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Diffusion</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Addition indium</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Indium additions</s0>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Addition azote</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Nitrogen additions</s0>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Zircone stabilisée</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Stabilized zirconia</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Zircona estabilizada</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Dynamique moléculaire</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Molecular dynamics</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Dinámica molecular</s0>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Déclin luminescence</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Luminescence decay</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Decadencia luminiscencia</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Modèle Buckingham</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Buckingham model</s0>
<s5>08</s5>
</fC03>
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<s2>NC</s2>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG"><s0>Actinides</s0>
<s2>NC</s2>
<s5>09</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Diffusivité</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Diffusivity</s0>
<s5>10</s5>
</fC03>
<fC03 i1="11" i2="X" l="FRE"><s0>Coefficient diffusion</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG"><s0>Diffusion coefficient</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="SPA"><s0>Coeficiente difusión</s0>
<s5>11</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Simulation ordinateur</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Computerized simulation</s0>
<s5>12</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE"><s0>Energie activation</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG"><s0>Activation energy</s0>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE"><s0>6630D</s0>
<s4>INC</s4>
<s5>65</s5>
</fC03>
<fN21><s1>190</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia

Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia

Descripteurs français

English descriptors

Abstract

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Links to Exploration step

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