Atomistic modeling of Pd site preference in NiTi

JOURNAL OF ALLOYS AND COMPOUNDS

卷:386

Article

Bozzolo, G ; Noebe, RD ; Mosca, HO

关键词: computer simulations;    nickel;    titanium;    palladium;    shape memory alloy;    semi-empirical methods;    NiTi;   

DOI  :  10.1016/j.jallcom.2004.05.015

来源: Elsevier

【 摘 要 】

An analysis of the site substitution behavior of Pd in NiTi was performed using the BFS method for alloys. Through a combination of Monte Carlo simulations and detailed atom-by-atom energetic analyses of various computational cells, representing compositions of NiTi with up to 10 at.% Pd, a detailed understanding of the site occupancy of Pd in NiTi was revealed. Pd substituted at the expense of Ni in an NiTi alloy will prefer the Ni-sites. Pd substituted at the expense of Ti shows a very weak preference for Ti-sites that diminishes as the amount of Pd in the alloy increases and as the temperature increases. (C) 2004 Elsevier B.V. All rights reserved.

【 授权许可】

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