Effect of carbon on lattice parameters of the MgB2 thin films: A computational study

A. Saengdeejing, Y. Wang, Z. K. Liu

Research output: Contribution to journalArticlepeer-review


A model that predicts the lattice parameters in carbon-doped MgB 2 thin films produced by hybrid physical-chemical vapor deposition is proposed by considering the lattice and elastic mismatch between MgB 2 and the second phase that forms when carbon is added into the system. In this work, first-principles calculations are performed to obtain the coefficient of thermal expansion and elastic constants of Mg, MgB2 and MgB2C2 structures. Based on the difference between the coefficients of thermal expansion and elastic constants of MgB2, MgB2C2, and graphite, the lattice parameters of the MgB2 thin films are predicted by assuming the strains due to the different thermal expansions are compensated by lattice deformation proportional to their respective elastic compliant coefficients. The calculated results are in very good agreement with experimental data in the literature.

Original languageEnglish
Pages (from-to)553-557
Number of pages5
JournalPhysica C: Superconductivity and its applications
Issue number19-20
Publication statusPublished - 2011 Oct
Externally publishedYes


  • Elastic constant
  • First-principles calculation
  • MgB
  • Modeling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering


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