Prediction of stabilities phase and elastic properties of Palladium Carbide
Identifieur interne : 000286 ( PascalFrancis/Curation ); précédent : 000285; suivant : 000287Prediction of stabilities phase and elastic properties of Palladium Carbide
Auteurs : M. Rabah [Algérie] ; S. Benalia [Algérie] ; D. Rached [Algérie] ; B. Abidri [Algérie] ; H. Rached [Algérie] ; G. Vergoten [France]Source :
- Computational materials science [ 0927-0256 ] ; 2010.
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Abstract
First-principles calculations are carried out to investigate the stabilities and mechanical properties of ideal stoichiometric palladium monocarbide (PdC) in the five different phases, the rocksalt (B1 the zinc blende (B3), cesium chloride (B2), the tungsten carbide (WC), and the nickel arsenide (B8). Our calculations confirm only for the two hexagonal phases namely B8-PdC and WC-PdC, the PdC is mechanically stable and in the nickel arsenide (B8) structure the PdC is found most energetically favourable phase than the other phases with a large bulk modulus (B = 329 GPa, B' = 4.006) and very high shear modulus (501.3 GPa), while in three cubic phases (B1, B2 and B3) is mechanically unstable. In the two hexagonal phases, the incompressibility along the c-axis is demonstrated very high. The different ground state properties such as the equilibrium lattice constant, electronic structure, elastic constants, the bulk modulus and its pressure derivate of PdC in these phases are systematically predicted by calculations from first-principles. The elastic constants and their pressure dependence are calculated in both phases mechanically stables (B8 and WC): we found a linear dependence of elastic stiffness on the pressure. From the total and partial (DOS), we found that PdC in both hexagonal phases (B8 and WC) is metallic. In addition, we estimated the Debye temperature of this compound from the average sound velocity in the two hexagonal phases mechanically stables (B8 and WC). We also present results of the hardness of PdC: we found that the PdC is superhard material in B8 phase and is hard material in WC phase.
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Benalia</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></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="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></affiliation></author><author><name sortKey="Abidri, B" sort="Abidri, B" uniqKey="Abidri B" first="B." last="Abidri">B. 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Vergoten</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>UMR CNRS 8576, UGSF, Université des Sciences et Technologie de Lille, B. C9</s1><s2>59655 Villeneuve d'Ascq</s2><s3>FRA</s3><sZ>6 aut.</sZ></inist:fA14><country>France</country></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">10-0245065</idno><date when="2010">2010</date><idno type="stanalyst">PASCAL 10-0245065 INIST</idno><idno type="RBID">Pascal:10-0245065</idno><idno type="wicri:Area/PascalFrancis/Corpus">000155</idno><idno type="wicri:Area/PascalFrancis/Curation">000286</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Prediction of stabilities phase and elastic properties of Palladium Carbide</title><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="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></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="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></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="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></affiliation></author><author><name sortKey="Abidri, B" sort="Abidri, B" uniqKey="Abidri B" first="B." last="Abidri">B. Abidri</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></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="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country></affiliation></author><author><name sortKey="Vergoten, G" sort="Vergoten, G" uniqKey="Vergoten G" first="G." last="Vergoten">G. Vergoten</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>UMR CNRS 8576, UGSF, Université des Sciences et Technologie de Lille, B. C9</s1><s2>59655 Villeneuve d'Ascq</s2><s3>FRA</s3><sZ>6 aut.</sZ></inist:fA14><country>France</country></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="2010">2010</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>Bulk modulus</term><term>Covalent bonds</term><term>Density functional method</term><term>Elastic constants</term><term>Elasticity</term><term>Equilibrium constant</term><term>Hybridization</term><term>Lattice parameters</term><term>Palladium carbide</term><term>Phase stability</term><term>Pressure effects</term><term>Shear modulus</term><term>Superhard material</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Stabilité phase</term><term>Elasticité</term><term>Méthode fonctionnelle densité</term><term>Effet pression</term><term>Module compression</term><term>Module cisaillement</term><term>Hybridation</term><term>Constante équilibre</term><term>Paramètre cristallin</term><term>Carbure de palladium</term><term>Liaison covalente</term><term>Constante élasticité</term><term>Matériau superdur</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">First-principles calculations are carried out to investigate the stabilities and mechanical properties of ideal stoichiometric palladium monocarbide (PdC) in the five different phases, the rocksalt (B1 the zinc blende (B3), cesium chloride (B2), the tungsten carbide (WC), and the nickel arsenide (B8). Our calculations confirm only for the two hexagonal phases namely B8-PdC and WC-PdC, the PdC is mechanically stable and in the nickel arsenide (B8) structure the PdC is found most energetically favourable phase than the other phases with a large bulk modulus (B<sub> </sub>= 329 GPa, B'<sub> </sub>= 4.006) and very high shear modulus (501.3 GPa), while in three cubic phases (B1, B2 and B3) is mechanically unstable. In the two hexagonal phases, the incompressibility along the c-axis is demonstrated very high. The different ground state properties such as the equilibrium lattice constant, electronic structure, elastic constants, the bulk modulus and its pressure derivate of PdC in these phases are systematically predicted by calculations from first-principles. The elastic constants and their pressure dependence are calculated in both phases mechanically stables (B8 and WC): we found a linear dependence of elastic stiffness on the pressure. From the total and partial (DOS), we found that PdC in both hexagonal phases (B8 and WC) is metallic. In addition, we estimated the Debye temperature of this compound from the average sound velocity in the two hexagonal phases mechanically stables (B8 and WC). We also present results of the hardness of PdC: we found that the PdC is superhard material in B8 phase and is hard material in WC phase.</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>48</s2></fA05><fA06><s2>3</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Prediction of stabilities phase and elastic properties of Palladium Carbide</s1></fA08><fA11 i1="01" i2="1"><s1>RABAH (M.)</s1></fA11><fA11 i1="02" i2="1"><s1>BENALIA (S.)</s1></fA11><fA11 i1="03" i2="1"><s1>RACHED (D.)</s1></fA11><fA11 i1="04" i2="1"><s1>ABIDRI (B.)</s1></fA11><fA11 i1="05" i2="1"><s1>RACHED (H.)</s1></fA11><fA11 i1="06" i2="1"><s1>VERGOTEN (G.)</s1></fA11><fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></fA14><fA14 i1="02"><s1>UMR CNRS 8576, UGSF, Université des Sciences et Technologie de Lille, B. C9</s1><s2>59655 Villeneuve d'Ascq</s2><s3>FRA</s3><sZ>6 aut.</sZ></fA14><fA20><s1>556-562</s1></fA20><fA21><s1>2010</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>26032</s2><s5>354000182079370160</s5></fA43><fA44><s0>0000</s0><s1>© 2010 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>70 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>10-0245065</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>First-principles calculations are carried out to investigate the stabilities and mechanical properties of ideal stoichiometric palladium monocarbide (PdC) in the five different phases, the rocksalt (B1 the zinc blende (B3), cesium chloride (B2), the tungsten carbide (WC), and the nickel arsenide (B8). Our calculations confirm only for the two hexagonal phases namely B8-PdC and WC-PdC, the PdC is mechanically stable and in the nickel arsenide (B8) structure the PdC is found most energetically favourable phase than the other phases with a large bulk modulus (B<sub> </sub>= 329 GPa, B'<sub> </sub>= 4.006) and very high shear modulus (501.3 GPa), while in three cubic phases (B1, B2 and B3) is mechanically unstable. In the two hexagonal phases, the incompressibility along the c-axis is demonstrated very high. The different ground state properties such as the equilibrium lattice constant, electronic structure, elastic constants, the bulk modulus and its pressure derivate of PdC in these phases are systematically predicted by calculations from first-principles. The elastic constants and their pressure dependence are calculated in both phases mechanically stables (B8 and WC): we found a linear dependence of elastic stiffness on the pressure. From the total and partial (DOS), we found that PdC in both hexagonal phases (B8 and WC) is metallic. In addition, we estimated the Debye temperature of this compound from the average sound velocity in the two hexagonal phases mechanically stables (B8 and WC). We also present results of the hardness of PdC: we found that the PdC is superhard material in B8 phase and is hard material in WC phase.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60B20D</s0></fC02><fC02 i1="02" i2="3"><s0>001B60A50K</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Stabilité phase</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Phase stability</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>Méthode fonctionnelle densité</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Density functional method</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>Module compression</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Bulk modulus</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Módulo volumétrico</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Module cisaillement</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Shear modulus</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Hybridation</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Hybridization</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Constante équilibre</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Equilibrium constant</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Carbure de palladium</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Palladium carbide</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Paladio carburo</s0><s5>11</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Liaison covalente</s0><s5>12</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Covalent bonds</s0><s5>12</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>14</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Elastic constants</s0><s5>14</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Matériau superdur</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Superhard material</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="13" i2="3" l="SPA"><s0>Material superduro</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>165</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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