期刊
CHINESE PHYSICS B
卷 23, 期 10, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/23/10/106107
关键词
grain boundary segregation; strengthening and embrittling effect; alloying atom; first-principles calculations
资金
- National Magnetic Confinement Fusion Program [2011GB108004]
- National Natural Science Foundation of China [91026002, 91126002]
- Strategic Priority Research Program of the Chinese Academy of Sciences [KJCX2-YW-N35, XDA03010303]
- Center for Computation Science, Hefei Institutes of Physical Sciences
We investigate the segregation behavior of alloying atoms (Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti) near Sigma 3 (111) [1 (1) over bar0] tilt symmetric grain boundary (GB) in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom's metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据