Atomistic modeling of quaternary alloys: Ti and Cu in NiAl

被引：14
|
作者：
Bozzolo, G [1 ]
Mosca, HO
Wilson, AW
Noebe, RD
Garces, JE
机构：
[1] Ohio Aerosp Inst, Cleveland, OH 44142 USA
[2] Comis Nacl Energia Atom, RA-1063 Buenos Aires, DF, Argentina
[3] Boeing Co, Los Angeles, CA 90009 USA
[4] NASA, Glenn Res Ctr, Cleveland, OH 44135 USA
[5] Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina
来源：
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE | 2002年 / 33卷 / 02期
基金：
美国国家航空航天局;
关键词：
D O I：
10.1007/s11663-002-0011-8
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The change in site preference in NiAl(Ti,Cu) alloys with concentration is examined experimentally via ALCHEMI and theoretically using the Bozzolo-Ferrante-Smith (BFS) method for alloys. Results for the site occupancy of Ti and Cu additions as a function of concentration are determined experimentally for five alloys. These results are reproduced with large-scale BFS-based Monte Carlo atomistic simulations. The original set of five alloys is extended to 25 concentrations, which are modeled by means of the BFS method for alloys, showing in more detail the compositional range over which major changes in behavior occur. A simple but powerful approach based on the definition of atomic local environments also is introduced to describe energetically the interactions between the various elements and therefore to explain the observed behavior.
引用
收藏
页码：265 / 284
页数：20
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