期刊
INTERMETALLICS
卷 51, 期 -, 页码 24-29出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.intermet.2014.02.020
关键词
Intermetallics; Elastic properties; Site occupancy; Ab-initio calculations
资金
- National Basic Research Program of China [2011CB606401]
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. (C) 2014 Elsevier Ltd. All rights reserved.
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