1ST-PRINCIPLES STUDY OF PHASE-STABILITY OF TI-AL INTERMETALLIC COMPOUNDS

被引：92

作者：

ASTA, M ^{[1
]}

DEFONTAINE, D ^{[1
]}

VANSCHILFGAARDE, M ^{[1
]}

机构：

[1] LAWRENCE BERKELEY LAB, DIV MAT SCI, BERKELEY, CA 94720 USA

来源：

JOURNAL OF MATERIALS RESEARCH | 1993年 / 8卷 / 10期

关键词：

D O I：

10.1557/JMR.1993.2554

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Thermodynamic and structural properties of fcc- and hcp-based Ti-Al alloys are calculated from first-principles and are used to perform an ab initio study of phase stability for the intermetallic compounds in this system. The full potential linear muffin tin orbital method is used to determine heats of formation and other zero-temperature properties of 9 fcc- and 7 hcp-based intermetallic compounds, as well as of elemental fcc and hcp Ti and Al. From the results of these calculations, sets of effective cluster interactions are derived and are used in a cluster variation method calculation of the solid-state portion of the composition-temperature phase diagram for fcc- and hcp-based alloy phases. The results of our calculations are compared with those of experimental studies of stable and metastable phases in the Ti-Al system.

引用

页码：2554 / 2568

页数：15

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