Structural analysis of the Ba1-xCaxTiO3 system using computational simulation

Authors

  • D. V. Sampaio
  • J. C. A. Santos
  • M. V. S. Rezende
  • M. E. G. Valerio
  • R. S. Silva

Keywords:

Atomistic simulation, BCT, barium calcium titanate

Abstract

In this paper, we have studied the structural properties of the Ba1-xCaxTiO (BCT) (0 < X <1) system by atomistic simulation. A new potential set was determined through the empirical tuning reproducing the BCT structures with an error less than 2%. The behavior of the lattice parameters with increase of calcium concentration in BaTiO3 matrix was investigated. The results showed that, related at BaTiO3 matrix, the lattice constants decrease with calcium addition, keeping the ration between them practically constant. These results are complementary and are in accordance with the experimental data present in Literature.

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Published

2012-06-22

How to Cite

Sampaio, D. V., Santos, J. C. A., Rezende, M. V. S., Valerio, M. E. G., & Silva, R. S. (2012). Structural analysis of the Ba1-xCaxTiO3 system using computational simulation. Scientia Plena, 8(3(b). Retrieved from https://scientiaplena.emnuvens.com.br/sp/article/view/955

Issue

Vol. 8 No. 3(b) (2012): March/Março 2012

Section

Articles

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