THEORETICAL CALCULATIONS OF THE NIAL-NITI PHASE-DIAGRAM BASED ON 1ST-PRINCIPLES LINEAR-MUFFIN-TIN-ORBITAL AND FULL-POTENTIAL LINEARLY-AUGMENTED PLANE-WAVE COHESIVE-ENERGY CALCULATIONS

被引：28

作者：

BURTON, BP

OSBURN, JE

PASTUREL, A

机构：

[1] USN, RES LAB, COMPLEX SYST THEORY BRANCH, WASHINGTON, DC 20375 USA

[2] ECOLE NATL ELECTROCHIM & ELECTROMET GRENOBLE, THERMODYNAM & PHYSICOCHIM MET LAB, F-38402 ST MARTIN DHERES, FRANCE

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.45.7677

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Linear-muffin-tin-orbital and full-potential linearly-augmented plane-wave calculations of cohesive energies were performed for observed and hypothetical ordered structures in the system NiAl-NiTi. Differences in cohesive energies were parametrized in both the Connolly and Williams and epsilon-G approximations, and the resulting effective-cluster interactions were used to calculate theoretical phase diagrams. Long-range "elastic" interactions and short-range effective-cluster interactions are predicted to be causes of the observed immiscibility between B2 and L2(1) phases.

引用

页码：7677 / 7683

页数：7

共 24 条

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