Elastic constants of binary Mg compounds from first-principles calculations

S. Ganeshan, S. L. Shang, H. Zhang, Y. Wang, M. Mantina, Z. K. Liu

Research output: Contribution to journalArticle

151 Scopus citations

Abstract

Elastic constants (Cij's) of 25 compounds in the Mg-X (X = As, Ba, Ca, Cd, Cu, Ga, Ge, La, Ni, P, Si, Sn, and Y) systems have been predicted by first-principles calculations with the generalized gradient approximation and compared with the available experimental data. Ductility and the type of bonding in these compounds are further analyzed based on their bulk modulus/shear modulus ratios (B/G), Cauchy pressures (C12-C44), and electronic structure calculations. It is found that MgNi2 and MgCu2 have very high elastic moduli. Mg compounds containing Si, Ge, Pb, Sn, and Y, based on their B/G ratios, are inferred as being brittle. A metallic bonding in MgCu2 and a mixture of covalent/ionic bond character in Mg2Si, as inferred from their electronic structures, further explain the corresponding mechanical properties of these compounds.

Original languageEnglish (US)
Pages (from-to)313-318
Number of pages6
JournalIntermetallics
Volume17
Issue number5
DOIs
StatePublished - May 1 2009

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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