Enthalpies of formation of magnesium compounds from first-principles calculations
作者： Hui Zhang , Shunli Shang , James E. Saal , Arkapol Saengdeejing , Yi Wang
DOI: 10.1016/J.INTERMET.2009.03.017
关键词:
摘要: An energetics database of binary magnesium compounds has been developed from first-principles calculations. The systems investigated include Mg–X (X ¼ As, Ba, Ca, Cd, Cu, Dy, Ga, Ge, La, Lu, Ni, Pb, Sb, Si, Sn and Y). calculated lattice parameters enthalpies formation in these are compared with both experimental data thermodynamic databases.
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sci-hub.se 参考文章(24)
Zi-Kui Liu, Long-Qing Chen, Integration of first-principles calculations, calphad modeling, and phase-field simulations Springer, Boston, MA. pp. 171- 213 ,(2007) , 10.1007/978-0-387-34565-9_6
Frank R De Boer, W Mattens, R Boom, AR Miedema, AK Niessen, Cohesion in Metals: Transition Metal Alloys ,(1989)
Donald D. Wagman, Frederick D. Rossini, Selected values of chemical thermodynamic properties ,(1952)
J. B. Clark, A. A. Nayeb-Hashemi, Phase diagrams of binary magnesium alloys ASM International. ,(1988)
Pierre Villars, L. D. Calvert, Pearson's handbook of crystallographic data for intermetallic phases ,(1985)
H. Bakker, Enthalpies in Alloys: Miedema's Semi-Empirical Model ,(1998)
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Zhenmin Du, Xiaojian Yang, Gang Ling, Hongying Liu, Thermodynamic assessment of the Dy–Mg system Zeitschrift Fur Metallkunde. ,vol. 95, pp. 1115- 1119 ,(2004) , 10.3139/146.018068
Raymundo Arróyave, Zi-Kui Liu, Intermetallics in the Mg-Ca-Sn ternary system: Structural, vibrational, and thermodynamic properties from first principles Physical Review B. ,vol. 74, pp. 174118- ,(2006) , 10.1103/PHYSREVB.74.174118
Stefano Curtarolo, Dane Morgan, Gerbrand Ceder, None, Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 29, pp. 163- 211 ,(2005) , 10.1016/J.CALPHAD.2005.01.002