Prediction of stabilities phase and elastic properties of Palladium Carbide
Identifieur interne : 000119 ( France/Analysis ); précédent : 000118; suivant : 000120Prediction 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.
Descripteurs français
- Pascal (Inist)
English descriptors
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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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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><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></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><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></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><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></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><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></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><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Vergoten, G" sort="Vergoten, G" uniqKey="Vergoten G" first="G." last="Vergoten">G. Vergoten</name><affiliation wicri:level="3"><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><placeName><region type="region" nuts="2">Hauts-de-France</region><region type="old region" nuts="2">Nord-Pas-de-Calais</region><settlement type="city">Villeneuve d'Ascq</settlement></placeName></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><affiliations><list><country><li>Algérie</li><li>France</li></country><region><li>Hauts-de-France</li><li>Nord-Pas-de-Calais</li></region><settlement><li>Villeneuve d'Ascq</li></settlement></list><tree><country name="Algérie"><noRegion><name sortKey="Rabah, M" sort="Rabah, M" uniqKey="Rabah M" first="M." last="Rabah">M. Rabah</name></noRegion><name sortKey="Abidri, B" sort="Abidri, B" uniqKey="Abidri B" first="B." last="Abidri">B. Abidri</name><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><name sortKey="Rached, H" sort="Rached, H" uniqKey="Rached H" first="H." last="Rached">H. Rached</name></country><country name="France"><region name="Hauts-de-France"><name sortKey="Vergoten, G" sort="Vergoten, G" uniqKey="Vergoten G" first="G." last="Vergoten">G. Vergoten</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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