Site preference and alloying effect on elastic properties of ternary B2 RuAl-based alloys

The structural and elastic properties of ternary B2 RuAl-based alloys are studied using first-principles calculations. Single-crystal elastic constants, atomic volumes, transfer energies, and electronic densities for RuAl-TM are computed, considering all possible transition-metal solute species TM....

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Bibliographic Details
Published in:Intermetallics 2014-08, Vol.51, p.24-29
Main Authors: Huang, Shuo, Zhang, Chuan-Hui, Li, Rui-Zi, Shen, Jiang, Chen, Nan-Xian
Format: Article
Language:English
Subjects:
A. Intermetallics
Alloys
B. Elastic properties
Bulk modulus
D. Site occupancy
Density
E. Ab-initio calculations
Elastic constants
Electron density
Electronics
Mathematical analysis
Site preference (crystals)
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Summary:The structural and elastic properties of ternary B2 RuAl-based alloys are studied using first-principles calculations. Single-crystal elastic constants, atomic volumes, transfer energies, and electronic densities for RuAl-TM are computed, considering all possible transition-metal solute species TM. Calculated elastic constants are used to compute values of some commonly considered elasticity parameters, such as bulk modulus, shear modulus, Yong's modulus, Pugh ratio, and Cauchy pressure. The present results suggest that the bulk modulus of RuAl-TM increase approximately linearly with increasing electron density. Calculated elastic properties are in favorable accord with available experimental and theoretical data. •The elastic properties of RuAl microalloyed by 28 transition metals are studied.•The site preference of transition metal impurities in RuAl are discussed.•The bulk modulus of RuAl-based alloys increase approximately linearly with increasing electron density.
ISSN:0966-9795
DOI:10.1016/j.intermet.2014.02.020