TY - JOUR
T1 - First-principles studies on structural, mechanical, thermodynamic and electronic properties of Ni-Zr intermetallic compounds
AU - Du, Jinglian
AU - Wen, Bin
AU - Melnik, Roderick
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (Grant nos. 51121061 , 51131002 and 51372215 ), the Key Basic Research Program of Hebei Province of China (Grant no. 12965135D ) and the Natural Science Foundation for Distinguished Young Scholars of Hebei Province of China (Grant no. E2013203265 ). R. M. acknowledges the support from the NSERC and CRC programs, Canada. The authors also would like to thank the staff of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University for computer support. Y. K. is thankful to the CREST project headed by Prof. M. Kotani.
PY - 2014/11
Y1 - 2014/11
N2 - The structural, mechanical, thermodynamic and electronic properties of binary Ni-Zr intermetallic compounds have been investigated by performing first-principles calculations. The results indicated that the structural parameters of these Ni-Zr intermetallic compounds agree well with the available experimental and other theoretical values. With increasing of Zr-content, the mass density and bulk modulus of these Ni-Zr intermetallic compounds decrease. Besides, Ni5Zr is the most stiffness phase and NiZr2 is the most ductile phase among these binary Ni-Zr intermetallic compounds. The structural stability of these Ni-Zr alloys ascends with Zr-content increasing. Furthermore, all the binary Ni-Zr intermetallic compounds considered in this work are conductive phases, and they are thermodynamically stable.
AB - The structural, mechanical, thermodynamic and electronic properties of binary Ni-Zr intermetallic compounds have been investigated by performing first-principles calculations. The results indicated that the structural parameters of these Ni-Zr intermetallic compounds agree well with the available experimental and other theoretical values. With increasing of Zr-content, the mass density and bulk modulus of these Ni-Zr intermetallic compounds decrease. Besides, Ni5Zr is the most stiffness phase and NiZr2 is the most ductile phase among these binary Ni-Zr intermetallic compounds. The structural stability of these Ni-Zr alloys ascends with Zr-content increasing. Furthermore, all the binary Ni-Zr intermetallic compounds considered in this work are conductive phases, and they are thermodynamically stable.
KW - A. Intermetallics
KW - B. Elastic properties
KW - E. Ab-initio calculations
KW - E. Phase stability, prediction
KW - E. Physical properties
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U2 - 10.1016/j.intermet.2014.05.021
DO - 10.1016/j.intermet.2014.05.021
M3 - Article
AN - SCOPUS:84903167554
SN - 0966-9795
VL - 54
SP - 110
EP - 119
JO - Intermetallics
JF - Intermetallics
ER -