TY - JOUR
T1 - Elastic constants of binary Mg compounds from first-principles calculations
AU - Ganeshan, S.
AU - Shang, S. L.
AU - Zhang, H.
AU - Wang, Y.
AU - Mantina, M.
AU - Liu, Z. K.
N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through grant DMR-0510180. First-principles' calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. The authors would also like to express their sincere acknowledgements to James Saal, Arkapol Saengdeejing for helping us with their valuable calculations.
PY - 2009/5
Y1 - 2009/5
N2 - 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.
AB - 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.
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U2 - 10.1016/j.intermet.2008.11.005
DO - 10.1016/j.intermet.2008.11.005
M3 - Article
AN - SCOPUS:61749097048
SN - 0966-9795
VL - 17
SP - 313
EP - 318
JO - Intermetallics
JF - Intermetallics
IS - 5
ER -