TY - JOUR
T1 - Structural and elastic properties of TiCxN1- x, TiCxO1-x, TiOxN 1-x solid solutions from first-principles calculations
AU - Xiao, Jiusan
AU - Jiang, Bo
AU - Huang, Kai
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-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 (Nos. 00012047 and 00012085 ) and the Program for New Century Excellent Talents in University ( NCET-11-0577 ).
PY - 2014/6/1
Y1 - 2014/6/1
N2 - The structural, electronic and elastic properties of TiCxN 1-x, TiCxO1-x and TiOxN1-x alloys have been investigated by using the plane-wave pseudopotential method within the density function theory. The present lattice parameters and bulk modulus of TiCxN 1-x alloys generally follow the Vegard's law. The elastic properties of TiCxN1-x alloys presented as a function of concentration reveal the anisotropy and ductility. The prediction of elastic properties for TiOxN1-x alloys has been presented due to the consistency between the calculated results and the experimental results for TiCxN1-x and TiC xO1-x alloys. The partial density of states (PDOS) and total density of states (DOS) for the binary and ternary compounds have been obtained, and the metallic behavior of these alloys has been confirmed by the analysis of DOS.
AB - The structural, electronic and elastic properties of TiCxN 1-x, TiCxO1-x and TiOxN1-x alloys have been investigated by using the plane-wave pseudopotential method within the density function theory. The present lattice parameters and bulk modulus of TiCxN 1-x alloys generally follow the Vegard's law. The elastic properties of TiCxN1-x alloys presented as a function of concentration reveal the anisotropy and ductility. The prediction of elastic properties for TiOxN1-x alloys has been presented due to the consistency between the calculated results and the experimental results for TiCxN1-x and TiC xO1-x alloys. The partial density of states (PDOS) and total density of states (DOS) for the binary and ternary compounds have been obtained, and the metallic behavior of these alloys has been confirmed by the analysis of DOS.
KW - Elastic properties
KW - First-principles calculations
KW - Titanium carbonitrides
KW - Titanium oxycarbides
KW - Titanium oxynitrides
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U2 - 10.1016/j.commatsci.2014.02.042
DO - 10.1016/j.commatsci.2014.02.042
M3 - Article
AN - SCOPUS:84897403814
SN - 0927-0256
VL - 88
SP - 86
EP - 91
JO - Computational Materials Science
JF - Computational Materials Science
ER -