First-principles study of intergranular embrittlement induced by Te in the Ni Σ 5 grain boundary
First-principles study of intergranular embrittlement induced by Te in the Ni Σ 5 grain boundary
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Ni Σ 5 晶界 Te 诱发晶间脆化的第一性原理研究
DOI：
10.1016/j.commatsci.2014.02.038
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发表时间：
2014-06
影响因子：
3.3
通讯作者：
Hongjie Xu
中科院分区：
文献类型：
--
作者：
Wenguan Liu;Han Han;Cuilan Ren;Xiujie He;Yanyan Jia;Song Wang;Wei Zhang;Zhijun Li;Xingtai Zhou;Yang Zou;Ping Huai;Hongjie Xu
Tellurium (Te) can lead to stress corrosion cracking in Ni-based Hastelloy N alloy.通过模拟存在 Te 的 Σ 5(0 1 2) 对称倾斜晶界 (GB)，我们进行了第一性原理研究，以阐明这一机制。 In accordance with previous studies, we confirm preferential substitutional occupation of Te in the GB region. Te tends to form strong bonds with the neighboring Ni atoms.然而，由于原子尺寸不匹配，Te引起晶界膨胀，从而削弱了晶界内聚所必需的界面Ni-Ni键。 The effect of the Te concentration in GB is also investigated.
Tellurium (Te) can lead to stress corrosion cracking in Ni-based Hastelloy N alloy. A first-principles investigation is presented to clarify this mechanism by simulating a Σ 5(0 1 2) symmetrical tilt grain boundary (GB) with the existence of Te. In accordance with previous studies, we confirm preferential substitutional occupation of Te in the GB region. Te tends to form strong bonds with the neighboring Ni atoms. However, Te induces the GB expansion due to the mismatch in atom size, and thus weakens the interfacial Ni–Ni bonds which are essential to the GB cohesion. The effect of the Te concentration in GB is also investigated.
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
37.4
作者：
M. Všianská;M. Šob
通讯作者：
M. Všianská;M. Šob
DOI：
10.1007/s12045-017-0529-3
发表时间：
2017-08
期刊：
Resonance
影响因子：
--
作者：
R. Nityananda;P. Hohenberg;Walter Kohn
通讯作者：
R. Nityananda;P. Hohenberg;Walter Kohn
影响因子：
3.7
作者：
Z. Tian;J. Yan;W. Xiao;W. Geng
通讯作者：
Z. Tian;J. Yan;W. Xiao;W. Geng
影响因子：
3.7
作者：
M. Yuasa;M. Mabuchi
通讯作者：
M. Yuasa;M. Mabuchi