Thermodynamic modeling of the Cr–Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation
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[1] Ying Yang,et al. PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation , 2009 .
[2] Y. Chang,et al. Thermodynamic modeling of the Cr–Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation , 2008 .
[3] D. Morgan,et al. Modeling of phase stability of the fcc phases in the Ni–Ir–Al system using the cluster/site approximation method coupling with first-principles calculations , 2008 .
[4] M. Ohno,et al. Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology , 2007 .
[5] B. Gleeson,et al. A combined first-principles/CALPHAD modeling of the Al-Ir system , 2006 .
[6] W. A. Oates,et al. Application of the cluster-site approximation (CSA) model to the f.c.c. phase in the Ni–Al system , 2003 .
[7] Yong Du,et al. Experimental investigation and thermodynamic description of the Cr‐Si‐Ti system , 2002 .
[8] C. Wolverton. Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys , 2001 .
[9] M. Hillert. The compound energy formalism , 2001 .
[10] W. A. Oates,et al. IMPROVED CLUSTER-SITE APPROXIMATION FOR THE ENTROPY OF MIXING IN MULTICOMPONENT SOLID SOLUTIONS , 1999 .
[11] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[12] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[13] W. A. Oates,et al. The cluster/site approximation for multicomponent solutions — A practical alternative to the cluster variation method , 1996 .
[14] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[15] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[16] A. Dinsdale. SGTE data for pure elements , 1991 .
[17] Ferreira,et al. Special quasirandom structures. , 1990, Physical review letters.
[18] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[19] R. Waterstrat,et al. The chromium-iridium constitution diagram , 1973 .
[20] M. Hillert,et al. The Regular Solution Model for Stoichiometric Phases and Ionic Melts. , 1970 .
[21] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[22] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[23] O. Redlich,et al. Algebraic Representation of Thermodynamic Properties and the Classification of Solutions , 1948 .