.

Authors

  • Johanna Rojas Francisco José de Caldas District University
  • Edisson F. Cudris G. Francisco José de Caldas District University
  • John H. Diaz F. Francisco José de Caldas District University

DOI:

https://doi.org/10.17533/udea.rcm.19441

Keywords:

Electronic properties, Structural properties, Compose Ti0.5X0.5, Phase fcc, DFT

Abstract

The evolution of the structural and electric properties for compose Ti0.5X0.5 where X (C, Si, Ge,Sn, Pb) the elements of the column IVA in crystallization phase fcc, is present in this paper. The calculation was made under the formalism of density functional theory (DTF). It was calculated the total energy in function of volume and adjusted with the Murnaghan state equation, obtaining equilibrium volume, lattice parameter, bulk modulus and cohesive energy. Energy calculation of band structure to define the electronic properties of of Ti0.5X0.5, was made.
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Author Biographies

Johanna Rojas, Francisco José de Caldas District University

P.C.L in Physics, Francisco José de Caldas District University. Bogota Colombia.

Edisson F. Cudris G., Francisco José de Caldas District University

GEFEM Group. Francisco José de Caldas District University, Bogotá Colombia

John H. Diaz F., Francisco José de Caldas District University

GEFEM Group. Francisco José de Caldas District University, Bogotá Colombia

References

Bautista. A, Salazar. M, “Resistencia mecánica ideal de C, Si y Ge con estructura cubica: un estudio de primeros principios”,Revista mexicana de Física. Vol. 57, 388-394,2011.

De la cruz. J.A., “Mecanosísntesis de carburo de Titanio”,Universidad autónomade Occidente. 2008.

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Vildosola. V., “Propiedades electrónicas en compuestos intermetalicos de Ce: Del cálculode bandas a las interacciones de muchos cuerpos”, [Tesis Doctoral], Departamento de Física,Universidad de Buenos Aires. 2004.

Kohanoff, J,“Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods”,Cambridge University Press, 29 de junio de 2006. DOI: https://doi.org/10.1017/CBO9780511755613

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Hohemberg. P., “Inhomogeneous Electron Gas”, Physical Review. Vol. 136, 3b, 1964. DOI: https://doi.org/10.1103/PhysRev.136.B864

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Published

2014-05-19

How to Cite

Rojas, J., Cudris G., E. F., & Diaz F., J. H. (2014). Revista Colombiana De Materiales, (5), 123–130. https://doi.org/10.17533/udea.rcm.19441

Issue

No. 5 (2014): Tópicos Generales en Ciencia e Ingeniería de los Materiales

Section

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