Ab initio calculations of the electronic, structural and elastic properties of Nb2InC
Identifieur interne : 002070 ( Main/Repository ); précédent : 002069; suivant : 002071Ab initio calculations of the electronic, structural and elastic properties of Nb2InC
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Abstract
Detailed ab initio calculations of the hydrostatic pressure effects on the structural and elastic properties of Nb2InC ternary carbide were performed for the first time, using the generalized gradient and local density approximations. The electronic band structure and density of states were calculated. From the obtained results of the crystal structure optimization at elevated hydrostatic pressures, the pressure coefficients of the lattice parameters and elastic constants were extracted. The calculated pressure and volume dependence of the Debye temperature allowed for the first estimations of the Gruneisen constant for the title compound.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio calculations of the electronic, structural and elastic properties of Nb<sub>2</sub>InC</title><author><name sortKey="Brik, M G" uniqKey="Brik M">M. G. Brik</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Physics, University of Tartu, Riia 142</s1><s2>Tartu 51014</s2><s3>EST</s3><sZ>1 aut.</sZ></inist:fA14><country>Estonie</country><wicri:noRegion>Tartu 51014</wicri:noRegion></affiliation></author><author><name sortKey="Avram, N M" uniqKey="Avram N">N. M. Avram</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, West University of Timisoara, V. Parvan 4</s1><s2>Timisoara 300223</s2><s3>ROU</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Roumanie</country><wicri:noRegion>Timisoara 300223</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Academy of Romanian Scientists, Independentei Street 54</s1><s2>Bucharest 050094</s2><s3>ROU</s3><sZ>2 aut.</sZ></inist:fA14><country>Roumanie</country><wicri:noRegion>Bucharest 050094</wicri:noRegion></affiliation></author><author><name sortKey="Avram, C N" uniqKey="Avram C">C. N. Avram</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, West University of Timisoara, V. Parvan 4</s1><s2>Timisoara 300223</s2><s3>ROU</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Roumanie</country><wicri:noRegion>Timisoara 300223</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">12-0359907</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0359907 INIST</idno><idno type="RBID">Pascal:12-0359907</idno><idno type="wicri:Area/Main/Corpus">001874</idno><idno type="wicri:Area/Main/Repository">002070</idno></publicationStmt><seriesStmt><idno type="ISSN">0927-0256</idno><title level="j" type="abbreviated">Comput. mater. sci.</title><title level="j" type="main">Computational materials science</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Band structure</term><term>Debye temperature</term><term>Elastic constants</term><term>Elasticity</term><term>Grueneisen constant</term><term>Hydrostatic pressure</term><term>Indium Niobium Carbides Mixed</term><term>Local density approximation</term><term>Optimization</term><term>Pressure effects</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term><term>Elasticité</term><term>Pression hydrostatique</term><term>Effet pression</term><term>Approximation densité locale</term><term>Structure bande</term><term>Optimisation</term><term>Indium Niobium Carbure Mixte</term><term>Constante élasticité</term><term>Température Debye</term><term>Paramètre Grüneisen</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Detailed ab initio calculations of the hydrostatic pressure effects on the structural and elastic properties of Nb<sub>2</sub>InC ternary carbide were performed for the first time, using the generalized gradient and local density approximations. The electronic band structure and density of states were calculated. From the obtained results of the crystal structure optimization at elevated hydrostatic pressures, the pressure coefficients of the lattice parameters and elastic constants were extracted. The calculated pressure and volume dependence of the Debye temperature allowed for the first estimations of the Gruneisen constant for the title compound.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0927-0256</s0></fA01><fA03 i2="1"><s0>Comput. mater. sci.</s0></fA03><fA05><s2>63</s2></fA05><fA08 i1="01" i2="1" l="ENG"><s1>Ab initio calculations of the electronic, structural and elastic properties of Nb<sub>2</sub>InC</s1></fA08><fA11 i1="01" i2="1"><s1>BRIK (M. G.)</s1></fA11><fA11 i1="02" i2="1"><s1>AVRAM (N. M.)</s1></fA11><fA11 i1="03" i2="1"><s1>AVRAM (C. N.)</s1></fA11><fA14 i1="01"><s1>Institute of Physics, University of Tartu, Riia 142</s1><s2>Tartu 51014</s2><s3>EST</s3><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Physics, West University of Timisoara, V. Parvan 4</s1><s2>Timisoara 300223</s2><s3>ROU</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="03"><s1>Academy of Romanian Scientists, Independentei Street 54</s1><s2>Bucharest 050094</s2><s3>ROU</s3><sZ>2 aut.</sZ></fA14><fA20><s1>227-231</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>26032</s2><s5>354000508135190270</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>27 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0359907</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Computational materials science</s0></fA64><fA66 i1="01"><s0>NLD</s0></fA66><fC01 i1="01" l="ENG"><s0>Detailed ab initio calculations of the hydrostatic pressure effects on the structural and elastic properties of Nb<sub>2</sub>InC ternary carbide were performed for the first time, using the generalized gradient and local density approximations. The electronic band structure and density of states were calculated. From the obtained results of the crystal structure optimization at elevated hydrostatic pressures, the pressure coefficients of the lattice parameters and elastic constants were extracted. The calculated pressure and volume dependence of the Debye temperature allowed for the first estimations of the Gruneisen constant for the title compound.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60B20D</s0></fC02><fC02 i1="02" i2="3"><s0>001B70A20P</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Elasticité</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Elasticity</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Pression hydrostatique</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Hydrostatic pressure</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Effet pression</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Pressure effects</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Approximation densité locale</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Local density approximation</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Aproximación densidad local</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Structure bande</s0><s5>08</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Band structure</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Optimisation</s0><s5>10</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Optimization</s0><s5>10</s5></fC03><fC03 i1="08" i2="X" l="FRE"><s0>Indium Niobium Carbure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="08" i2="X" l="ENG"><s0>Indium Niobium Carbides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="08" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>12</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Elastic constants</s0><s5>12</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Température Debye</s0><s5>13</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Debye temperature</s0><s5>13</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Paramètre Grüneisen</s0><s5>14</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Grueneisen constant</s0><s5>14</s5></fC03><fN21><s1>275</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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