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

doi:10.1016/j.jssc.2013.05.009

Structural studies of TiC_1-xO_x solid solution by Rietveld refinement and first-principles calculations

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

ENG - Metallurgy

University of Science and Technology Beijing

Research output: Contribution to journal › Article › peer-review

58 Citations (Scopus)

Abstract

The lattice parameters, structural stability and electronic structure of titanium oxycarbides(TiC_1-xO_x, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC_1-xO_x were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC_1-xO_x 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(C_1-xO_x)_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 language	English
Pages (from-to)	1-8
Number of pages	8
Journal	Journal of Solid State Chemistry
Volume	204
DOIs	https://doi.org/10.1016/j.jssc.2013.05.009
Publication status	Published - 2013

Keywords

First-principles
Rietveld refinement
Structural properties
Titanium oxycarbides

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10.1016/j.jssc.2013.05.009

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@article{6962deea747a4f6cbd3d9170c93e2103,

title = "Structural studies of TiC1-xOx solid solution by Rietveld refinement and first-principles calculations",

abstract = "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.",

keywords = "First-principles, Rietveld refinement, Structural properties, Titanium oxycarbides",

author = "Bo Jiang and Na Hou and Shanyan Huang and Gege Zhou and Jungang Hou and Zhanmin Cao and Hongmin Zhu",

note = "Funding Information: This work was supported by National Science Foundation of China (No. 50934001 , 21071014 , 51102015 and 51004008 ), the Fundamental Research Funds for the Central Universities (No. FRF-AS-11-002A , FRF-TP-12-023A , FRF-MP-09-006B ), Research Fund for the Doctoral Program of Higher Education of China (No. 20090006110005 ), National High Technology Research and Development Program of China (863 Program, No. 2012AA062302 ), Program of the Co-Construction with Beijing Municipal Commission of Education of China (No. 00012047 and 00012085 ) and the Program for New Century Excellent Talents in University ( NCET-11-0577 ).",

year = "2013",

doi = "10.1016/j.jssc.2013.05.009",

language = "English",

volume = "204",

pages = "1--8",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - Structural studies of TiC1-xOx solid solution by Rietveld refinement and first-principles calculations

AU - Jiang, Bo

AU - Hou, Na

AU - Huang, Shanyan

AU - Zhou, Gege

AU - Hou, Jungang

AU - Cao, Zhanmin

AU - Zhu, Hongmin

N1 - Funding Information: This work was supported by National Science Foundation of China (No. 50934001 , 21071014 , 51102015 and 51004008 ), the Fundamental Research Funds for the Central Universities (No. FRF-AS-11-002A , FRF-TP-12-023A , FRF-MP-09-006B ), Research Fund for the Doctoral Program of Higher Education of China (No. 20090006110005 ), National High Technology Research and Development Program of China (863 Program, No. 2012AA062302 ), Program of the Co-Construction with Beijing Municipal Commission of Education of China (No. 00012047 and 00012085 ) and the Program for New Century Excellent Talents in University ( NCET-11-0577 ).

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - First-principles

KW - Rietveld refinement

KW - Structural properties

KW - Titanium oxycarbides

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AN - SCOPUS:84878701850

SN - 0022-4596

VL - 204

SP - 1

EP - 8

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

ER -

Structural studies of TiC_1-xO_x solid solution by Rietveld refinement and first-principles calculations

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Keywords

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