The first-principles calculation of phase stability and thermodynamic properties

被引：5

作者：

Ceder, G ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 1998年 / 3卷 / 06期

关键词：

D O I：

10.1016/S1359-0286(98)80021-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A well-defined formalism exists to predict macroscopic thermodynamic information from a series of quantum mechanical energy calculations. The availability of accurate implementations of density functional theory and the practice of using better parameterized cluster expansions is leading to practical phase diagram predictions on relatively complicated systems. Some progress is being made to include entropic contributions beyond those due to configurational disorder.

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页码：533 / 537

页数：5

相关论文

共 18 条

[1] CoO2, the end member of the LixCoO2 solid solution [J].

Amatucci, GG ;

Tarascon, JM ;

Klein, LC .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1996, 143 (03) :1114-1123

[2] VIBRATIONAL ENTROPY OF ORDERED AND DISORDERED NI3AL [J].

ANTHONY, L ;

OKAMOTO, JK ;

FULTZ, B .

PHYSICAL REVIEW LETTERS, 1993, 70 (08) :1128-1130

[3]

Ceder G, 1998, J AM CERAM SOC, V81, P517, DOI 10.1111/j.1151-2916.1998.tb02369.x

[4]

Ceder G., 1993, Computational Materials Science, V1, P144, DOI 10.1016/0927-0256(93)90005-8

[5] A model to predict ionic disorder and phase diagrams:: Application to CaO-MgO, Gd2O3-ZrO2, and to sodium β"-alumina [J].

Ceder, G ;

Tepesch, PD ;

Kohan, AF ;

Van der Ven, A .

JOURNAL OF ELECTROCERAMICS, 1997, 1 (01) :15-26

[6] Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends [J].

Garbulsky, GD ;

Ceder, G .

PHYSICAL REVIEW B, 1996, 53 (14) :8993-9001

[7] LINEAR-PROGRAMMING METHOD FOR OBTAINING EFFECTIVE CLUSTER INTERACTIONS IN ALLOYS FROM TOTAL-ENERGY CALCULATIONS - APPLICATION TO THE FCC PD-V SYSTEM [J].

GARBULSKY, GD ;

CEDER, G .

PHYSICAL REVIEW B, 1995, 51 (01) :67-72

[8] Calculation of total energies in multicomponent oxides [J].

Kohan, AF ;

Ceder, G .

COMPUTATIONAL MATERIALS SCIENCE, 1997, 8 (1-2) :142-152

[9] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[10] Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures [J].

Ozolins, V ;

Wolverton, C ;

Zunger, A .

PHYSICAL REVIEW B, 1998, 57 (11) :6427-6443