Antisite-defect-induced surface segregation in ordered NiPt alloy

被引：32
作者：
Pourovskii, LV
Ruban, AV
Johansson, B
Abrikosov, IA
机构：
[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
[2] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[3] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark
[4] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
来源：
PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 02期
关键词：
D O I：
10.1103/PhysRevLett.90.026105
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
By means of first principles simulations we demonstrate that tiny deviations from stoichiometry in the bulk composition of the NiPt-L1(0) ordered alloy have a great impact on the atomic configuration of the (111) surface. We predict that at T=600 K the (111) surface of the Ni51Pt49 and Ni50Pt50 alloys corresponds to the (111) truncation of the bulk L1(0) ordered structure. However, the (111) surface of the nickel deficient Ni49Pt51 alloy is strongly enriched by Pt and should exhibit the pattern of the 2x2 structure. Such a drastic change in the segregation behavior is due to the presence of different antisite defects in the Ni- and Pt-rich alloys and is a manifestation of the so-called off-stoichiometric effect.
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页数：4
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