TY - JOUR
T1 - Structural and Thermodynamic Properties of TiCxNyOz Solid Solution
T2 - Experimental Study and First-Principles Approaches
AU - Xiao, Jiusan
AU - Jiang, Bo
AU - Huang, Kai
AU - Jiao, Shuqiang
AU - Zhu, Hongmin
N1 - Funding Information:
This work was supported by National Science Foundation of China (Nos. 50934001, 21071014, 51102015 and 51004008), the Fundamental Research Funds for the Central Universities (Nos. 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 (Nos. 00012047 and 00012085), and the Program for New Century Excellent Talents in University (NCET-11-0577).
Publisher Copyright:
© 2016, The Minerals, Metals & Materials Society and ASM International.
PY - 2016/9/1
Y1 - 2016/9/1
N2 - A series of TiCxNyOz solid solutions were synthesized via solid-state reaction and XRD patterns exhibited a single phase of FCC structure over the whole concentration range. The structural and thermodynamic properties of TiCxNyOz solid solutions were studied using experimental method and first-principles calculations. The difference between the calculated and experimental lattice parameters could be attributed to the vacancies segregated in TiO part. The fitting formulae for lattice parameters and mixing enthalpies were firstly given for TiCxNyOz solid solution over the whole concentration range. The obtained thermodynamic data for TiCxNyOz solid solution properly explained the reaction sequence of the carbothermal reduction of TiO2, providing theoretical foundation for TiCxNyOz solid solution as a kind of prospective material for consuming anode utilized in USTB titanium electrolysis process.
AB - A series of TiCxNyOz solid solutions were synthesized via solid-state reaction and XRD patterns exhibited a single phase of FCC structure over the whole concentration range. The structural and thermodynamic properties of TiCxNyOz solid solutions were studied using experimental method and first-principles calculations. The difference between the calculated and experimental lattice parameters could be attributed to the vacancies segregated in TiO part. The fitting formulae for lattice parameters and mixing enthalpies were firstly given for TiCxNyOz solid solution over the whole concentration range. The obtained thermodynamic data for TiCxNyOz solid solution properly explained the reaction sequence of the carbothermal reduction of TiO2, providing theoretical foundation for TiCxNyOz solid solution as a kind of prospective material for consuming anode utilized in USTB titanium electrolysis process.
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U2 - 10.1007/s11661-016-3553-0
DO - 10.1007/s11661-016-3553-0
M3 - Article
AN - SCOPUS:84976421839
SN - 1073-5623
VL - 47
SP - 4721
EP - 4731
JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
JF - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
IS - 9
ER -