TY - GEN
T1 - Enthalpies of formation of magnesium compounds from first-principles calculations
AU - Zhang, Hui
AU - Saal, James
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 - 2007
Y1 - 2007
N2 - An energetics database of binary magnesium alloys has been developed from first-principles calculations. The systems investigated include Mg-As, -Ba, -Ca, -Cd, -Cu, -Dy, -Ga, -Ge, -La, -Lu, -Ni, -Pb, -Sb, -Si, -Sn and -Y. The lattice parameters and the enthalpies of formation of binary compounds in these systems are presented and compared with available experimental data.
AB - An energetics database of binary magnesium alloys has been developed from first-principles calculations. The systems investigated include Mg-As, -Ba, -Ca, -Cd, -Cu, -Dy, -Ga, -Ge, -La, -Lu, -Ni, -Pb, -Sb, -Si, -Sn and -Y. The lattice parameters and the enthalpies of formation of binary compounds in these systems are presented and compared with available experimental data.
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M3 - Conference contribution
AN - SCOPUS:34547905055
SN - 0873396634
SN - 9780873396639
T3 - Magnesium Technology
SP - 345
EP - 350
BT - Magnesium Technology 2007 - Proceedings of Symposium Sponsored by the Magnesium Committee of the Light Metals Division of TMS
T2 - TMS 2007 Annual Meeting and Exhibition
Y2 - 25 February 2007 through 1 March 2007
ER -