Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X=Ti, Zr, Hf) Alloys: An Ab Initio Study
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedade Brasileira de Física
2015
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| author | G. Surucu |
| author_facet | G. Surucu |
| contents | Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X=Ti, Zr, Hf) Alloys: An Ab Initio Study G. Surucu K. Colakoglu Y. O. Ciftci H. B. Ozisik E. Deligoz Física, Astronomía y Matemáticas Intermetallics Elasticproperties Thermal properties Dynamical properties Abinitio calculations Using the generalized–gradient approximation(GGA) based on density functional theory, we have reportedthe structural, mechanical, electronic, and lattice dynamicalproperties of the intermetallic compounds Pd3X(X=Ti,Zr,Hf) with D024and the L12structures. The elastic constantswere predicted using the stress-finite strain technique. Weperformed numerical estimations of the bulk modulus, shearmodulus, Young’smodulus,Poisson’s ratio anisotropy fac-tor,G/Bratio, and hardness. Our studies have showed thatall Pd3X (X=Ti, Zr, Hf) with D024and the L12structuresare mechanically stable and relatively hard materials withlow compressibility, and they could be considered as ductilesystems. Also, the phonon dispersion curves and total andpartial density of states were calculated and discussed forPd3X (X=Ti, Zr, Hf). We finally estimated some thermody-namic properties such as entropy, free energy, and heat ca-pacity at the temperature range 0–1000 K. The calculatedphonon frequencies of Pd3X (X=Ti, Zr, Hf) are positive,indicating the dynamical stability of the studied compounds.For the first time, we have performed the numerical estima-tion of lattice dynamical properties for the compounds andstill awaits experimental confirmation. The obtained groundstate properties are in good agreement with those of exper-imental and theoretical studies. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46442560004 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.6 Vol.45 |
| format | Artículo científico |
| id | redalyc_46442560004 |
| institution | Redalyc |
| language | en |
| publishDate | 2015 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X=Ti, Zr, Hf) Alloys: An Ab Initio Study G. Surucu Física, Astronomía y Matemáticas Intermetallics Elasticproperties Thermal properties Dynamical properties Abinitio calculations Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X=Ti, Zr, Hf) Alloys: An Ab Initio Study G. Surucu K. Colakoglu Y. O. Ciftci H. B. Ozisik E. Deligoz Física, Astronomía y Matemáticas Intermetallics Elasticproperties Thermal properties Dynamical properties Abinitio calculations Using the generalized–gradient approximation(GGA) based on density functional theory, we have reportedthe structural, mechanical, electronic, and lattice dynamicalproperties of the intermetallic compounds Pd3X(X=Ti,Zr,Hf) with D024and the L12structures. The elastic constantswere predicted using the stress-finite strain technique. Weperformed numerical estimations of the bulk modulus, shearmodulus, Young’smodulus,Poisson’s ratio anisotropy fac-tor,G/Bratio, and hardness. Our studies have showed thatall Pd3X (X=Ti, Zr, Hf) with D024and the L12structuresare mechanically stable and relatively hard materials withlow compressibility, and they could be considered as ductilesystems. Also, the phonon dispersion curves and total andpartial density of states were calculated and discussed forPd3X (X=Ti, Zr, Hf). We finally estimated some thermody-namic properties such as entropy, free energy, and heat ca-pacity at the temperature range 0–1000 K. The calculatedphonon frequencies of Pd3X (X=Ti, Zr, Hf) are positive,indicating the dynamical stability of the studied compounds.For the first time, we have performed the numerical estima-tion of lattice dynamical properties for the compounds andstill awaits experimental confirmation. The obtained groundstate properties are in good agreement with those of exper-imental and theoretical studies. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46442560004 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.6 Vol.45 |
| title | Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X=Ti, Zr, Hf) Alloys: An Ab Initio Study |
| topic | Física, Astronomía y Matemáticas Intermetallics Elasticproperties Thermal properties Dynamical properties Abinitio calculations |
| url | https://www.redalyc.org/articulo.oa?id=46442560004 |