First-Principles Study of the Mechanical Properties of Mg-Based Alloys with FCC and Hexagonal Structure

Abstract:

More and more research has been focused on the improvement of the mechanical properties and the optimal design of the new excellent Mg-based alloys. In spite of many experimental investigations, the theoretical studies of the mechanical properties are very scarce. First-principle calculations of the elastic constants and mechanical properties of typical Mg-based alloys become necessary to understand the fundamental mechanism governing the observed mechanical properties. In this paper, the single-crystal elastic constants Cijs of the typical fcc and hexagonal structured Mg-based alloys (Mg3Zn3Y2 and CaMg2) were calculated, using density functional theory within the generalized gradient approximation. Then the bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and anisotropy value A were derived from single-crystal elastic constants. The mechanical properties such as the ductility and stiffiness of the alloys are analyzed and discussed in comparison with experimental observations.

• Periodical: Materials Science Forum (Volumes 610-613)
• Pages: 848-852
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.610-613.848
• Online since: January 2009
• Authors: Na Wang, Wei Yang Yu, Wei Bing Zhang, Bi Yu Tang, Xiao Qin Zeng, Wen Jiang Ding
• Keywords: Elastic Constant, First-Principle Calculations, Mechanical Property, Mg-Based Alloys

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