First-Principles Study of the Mechanical Properties of ScAl Microalloyed by 4d-Transition Metals

Abstract:

The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulus B, shear modulus G, Youngs modulus Y, Pugh ratio B/G and Cauchy pressure (C₁₂-C₄₄) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.

• Periodical: Advanced Materials Research (Volume 852)
• Pages: 198-202
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.852.198
• Online since: January 2014
• Authors: Shuo Huang, Chuan Hui Zhang, Rui Zi Li, Jing Sun, Jiang Shen
• Keywords: Elastic Property, First-Principles Calculations, ScAl-Based Alloys

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