TY - JOUR
T1 - Enthalpies of formation of magnesium compounds from first-principles calculations
AU - Zhang, Hui
AU - Shang, Shunli
AU - Saal, James E.
AU - Saengdeejing, Arkapol
AU - Wang, Yi
AU - Chen, Long Qing
AU - Liu, Zi Kui
N1 - Funding Information:
This work was funded in part by the National Science Foundation (NSF) through Grants Nos. DMR-0510180 and DMR-0205232, and in part by the Department of Energy Cooperative Agreement through No. DE-FC0502OR22910. First-principles calculations were performed on the LION clusters at Pennsylvania State University supported by NSF Grants (Nos. DMR-9983532, DMR-0122638 and DMR-0205232), and on the Cobalt system at NCSA supported by NSF through TeraGrid resources under Grand No. DMR-080056 N.
PY - 2009/11
Y1 - 2009/11
N2 - An energetics database of binary magnesium compounds has been developed from first-principles calculations. The systems investigated include Mg-X (X = As, Ba, Ca, Cd, Cu, Dy, Ga, Ge, La, Lu, Ni, Pb, Sb, Si, Sn and Y). The calculated lattice parameters and enthalpies of formation of binary compounds in these systems are compared with both experimental data and thermodynamic databases.
AB - An energetics database of binary magnesium compounds has been developed from first-principles calculations. The systems investigated include Mg-X (X = As, Ba, Ca, Cd, Cu, Dy, Ga, Ge, La, Lu, Ni, Pb, Sb, Si, Sn and Y). The calculated lattice parameters and enthalpies of formation of binary compounds in these systems are compared with both experimental data and thermodynamic databases.
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U2 - 10.1016/j.intermet.2009.03.017
DO - 10.1016/j.intermet.2009.03.017
M3 - Article
AN - SCOPUS:67649363686
SN - 0966-9795
VL - 17
SP - 878
EP - 885
JO - Intermetallics
JF - Intermetallics
IS - 11
ER -