Structural studies of TiC1-xOx solid solution by Rietveld refinement and first-principles calculations

Bo Jiang, Na Hou, Shanyan Huang, Gege Zhou, Jungang Hou, Zhanmin Cao, Hongmin Zhu

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58 Citations (Scopus)


The lattice parameters, structural stability and electronic structure of titanium oxycarbides(TiC1-xOx, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC1-xOx were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC1-xOx over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti 1-Va(C1-xOx)1-Va solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti-Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalJournal of Solid State Chemistry
Publication statusPublished - 2013


  • First-principles
  • Rietveld refinement
  • Structural properties
  • Titanium oxycarbides


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