Enthalpies of formation of magnesium compounds from first-principles calculations |
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| Authors: | Hui Zhang Shunli Shang James E. Saal Arkapol Saengdeejing Yi Wang Long-Qing Chen Zi-Kui Liu |
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| Affiliation: | aDepartment of Materials Science and Engineering, The Pennsylvania State University, Steidle Building, University Park, PA 16802, USA |
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| Abstract: | 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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| Keywords: | A. Intermetallics, miscellaneous B. Thermodynamic and thermochemical properties E. Ab initio calculations |
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