The first-principles calculation of phase stability and thermodynamic properties

Current Opinion in Solid State and Materials Science

Volumn 3, Issue 6, 1998, Pages 533-537

  Ceder, Gerbrand ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

ECI effective cluster interaction LDA local density approximation

Indexed keywords

EID: 0003052232     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(98)80021-1     Document Type: Article

References (18)

1. Van der Ven A, Aydinol MK, Ceder G, Kresse G, Hafner J. An example of a first-principles calculation on a relatively complicated system. of outstanding interest Phys Rev B. 58:1998;2975-2987 The results indicate well the strength and shortcomings of first-principles calculations based on the local density approximation.
2. Ozolins V, Wolverton C, Zunger A. Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: first-principles study of temperature-composition phase diagrams and structures. Phys Rev B. 57:1998;6427-6443.
3. Ceder G, Tepesch PD, Kohan AF, Van der Ven A. A model to predict ionic disorder and phase diagrams: application to CaO-MgO, Gd2O3-ZrO2 and to sodium b′-alumina. J Electroceramics. 1:1997;15-26.
4. Ceder G, Kohan AF, Aydinol MK, Tepesch PD, Van der Ven A. Thermodynamics of oxides with substitutional disorder: a microscopic model and important energy contributions. J Am Ceram Soc. 81:1998;517-525.
5. Kohan AF, Ceder G. Calculation of total energies in multicomponent oxides. of special interest Comput Mater Sci. 8:1997;142-152 A careful review of the accuracy of various energy models for predicting phase diagrams.
6. Ceder G. Derivation of the lsing model for the computation of phase diagrams. Comput Mater Sci. 1:1993;144-150.
7. Sanchez JM, Ducastelle F, Gratias D. Generalized cluster description of multicomponent systems. Physica A. 128:1984;334-350.
8. Zunger A. First-principles statistical mechanics of semiconductor alloys and intermetallic compounds. Turchi PEA, Goniss A. Statics and Dynamics of Alloy Phase Transformations. 1994;361-419 Plenum Press, New York.
9. Garbulsky GD, Ceder G. Linear-programming method for obtaining effective cluster interactions in alloys from total energy calculations: application to the fcc Pd-V system. Phys Rev B. 51:1995;67-72.
10. 2 solid solution. J Electrochem Soc. 143:1996;1114-1123.
11. Kresse G, Furthmüller J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci. 6:1996;15-50.
12. 2. J Electrochem Soc. 139:1992;2091-2097.
13. 2. J Electrochem Soc. 145:1998;2149-2155.
14. Anthony L, Okamoto JK, Fultz B. Vibrational entropy of ordered and disordered phases. Phys Rev Lett. 70:1993;1128-1130.
15. Garbulsky GD, Ceder G. Contribution of the vibrational free energy to phase stability in substitutional alloys: methods and trends. Phys Rev B. 53:1996;8993-9001.
16. Ozolins V, Wolverton C, Zunger A. First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys. of outstanding interest Phys Rev B. 58:1998;R5897-R5900 Detailed calculation of vibrational entropy effects in CuAu. The results show that the entropy difference between ordered and disordered CuAu is determined by a variety of effects; thermal expansion difference, volume difference and configurational difference.
17. 3Al was often referred to as a system where this difference could be large.
18. 6+x: inclusion of electron spin and charge degrees of freedom. Phys Rev B. 49:1994;514-523.