SIMULATION OF IONIC-CRYSTALS - CALCULATION OF MADELUNG POTENTIALS FOR STABILIZED ZIRCONIA

被引：3

作者：

ANDRES, J ^{[1
]}

BELTRAN, A ^{[1
]}

MOLINER, V ^{[1
]}

LONGO, E ^{[1
]}

机构：

[1] UNIV FED SAO CARLOS,DEPT CHEM,BR-131560 SAO CARLOS,BRAZIL

来源：

JOURNAL OF MATERIALS SCIENCE | 1995年 / 30卷 / 19期

关键词：

D O I：

10.1007/BF01154494

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By assuming complete ionicity, a theoretical study of structure and energetics in zirconias stabilized by the addition of Y2O3 or MgO, has been reported. The simulation was carried out using the Ewald summation technique. The results indicate that the cubic structures of these ionic crystals are metastable and they transform without an energy barrier to a pseudomonoclinic or tetragonal structure.

引用

页码：4852 / 4856

页数：5

共 19 条

[1]

[Anonymous], COMPUTER SIMULATION

[2]

BELTRAN A, 1994, UNPUB J CHEM ED

[3] MADELUNG CONSTANTS AND OTHER LATTICE SUMS [J].

BURROWS, EL ;

KETTLE, SFA .

JOURNAL OF CHEMICAL EDUCATION, 1975, 52 (01) :58-59

[4]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[5] NEUTRON-DIFFRACTION STUDY OF ZR(CA,Y)O2-X - EVIDENCE OF DIFFERING MECHANISMS FOR INTERNAL AND EXTERNAL DISTORTIONS [J].

FABER, J ;

MUELLER, MH ;

COOPER, BR .

PHYSICAL REVIEW B, 1978, 17 (12) :4884-4888

[6] THE COULOMBIC LATTICE POTENTIAL OF IONIC COMPOUNDS - THE CUBIC PEROVSKITES [J].

FRANCISCO, E ;

LUANA, V ;

RECIO, JM ;

PUEYO, L .

JOURNAL OF CHEMICAL EDUCATION, 1988, 65 (01) :6-9

[7]

HIROYUKI H, 1984, ACTA CRYSTALLOGR B, V40, P367

[8] STRUCTURES OF THE ZRO2 POLYMORPHS AT ROOM-TEMPERATURE BY HIGH-RESOLUTION NEUTRON POWDER DIFFRACTION [J].

HOWARD, CJ ;

HILL, RJ ;

REICHERT, BE .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1988, 44 :116-120

[9]

HYDE BG, 1988, INORGANIC CRYSTAL ST

[10]

Kittel C., 1956, INTRO SOLID STATE PH

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