Effect of composition on antiphase boundary energy in Ni3Al based alloys: Ab initio calculations

被引：68

作者：

Gorbatov, O. I. ^{[1
,2
,3
]}

Lomaev, I. L. ^{[1
,4
,5
]}

Gornostyrev, Yu. N. ^{[1
,4
,5
]}

Ruban, A. V. ^{[2
,6
]}

Furrer, D. ^{[7
]}

Venkatesh, V. ^{[7
]}

Novikov, D. L. ^{[8
]}

Burlatsky, S. F. ^{[8
]}

机构：

[1] Inst Quantum Mat Sci, Ekaterinburg 620107, Russia

[2] KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[3] Nosov Magnitogorsk State Tech Univ, Magnitogorsk 455000, Russia

[4] Sci Technol LLC, Leninskiy Pr T 95, Moscow 119313, Russia

[5] RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia

[6] Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria

[7] Pratt & Whitney, 400 Main St, E Hartford, CT 06108 USA

[8] United Technol Res Ctr, 411 Silver Lane, E Hartford, CT 06108 USA

来源：

PHYSICAL REVIEW B | 2016年 / 93卷 / 22期

关键词：

SITE PREFERENCE; DEFORMATION MICROSTRUCTURE; STACKING-FAULTS; ANOMALOUS FLOW; L1(2); TEMPERATURE; TRANSITION; BINARY; PHASE; 1ST-PRINCIPLES;

D O I：

10.1103/PhysRevB.93.224106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of composition on the antiphase boundary (APB) energy of Ni-based L1(2)-ordered alloys is investigated by ab initio calculations employing the coherent potential approximation. The calculated APB energies for the {111} and {001} planes reproduce experimental values of the APB energy. The APB energies for the nonstoichiometric gamma' phase increase with Al concentration and are in line with the experiment. The magnitude of the alloying effect on the APB energy correlates with the variation of the ordering energy of the alloy according to the alloying element's position in the 3d row. The elements from the left side of the 3d row increase the APB energy of the Ni-based L1(2)-ordered alloys, while the elements from the right side slightly affect it except Ni. The way to predict the effect of an addition on the {111} APB energy in a multicomponent alloy is discussed.

引用

页数：8

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