ATOMIC-SCALE STRUCTURAL EFFECTS ON SOLUTE-ATOM SEGREGATION AT GRAIN-BOUNDARIES

被引：28
|
作者：
RITTNER, JD
UDLER, D
SEIDMAN, DN
OH, Y
机构：
[1] Department of Materials Science and Engineering, Northwestern University, Evanston
来源：
PHYSICAL REVIEW LETTERS | 1995年 / 74卷 / 07期
关键词：
D O I：
10.1103/PhysRevLett.74.1115
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K. © 1995 The American Physical Society.
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页码：1115 / 1118
页数：4
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