Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys

被引：12
作者：
Hueter, C. [1 ,2 ]
Dang, S. [1 ]
Zhang, X. [2 ]
Glensk, A. [2 ]
Spatschek, R. [1 ,2 ]
机构：
[1] Forschungszentrum Julich, Inst Energy & Climate Res, D-52425 Julich, Germany
[2] Max Planck Inst Eisenforsch GmbH, Computat Mat Design Dept, D-40237 Dusseldorf, Germany
来源：
ADVANCES IN MATERIALS SCIENCE AND ENGINEERING | 2016年 / 2016卷
关键词：
ELASTIC BAND METHOD; EMBRITTLEMENT; STEELS; BEHAVIOR; POINTS;
D O I：
10.1155/2016/4287186
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani's theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.
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页数：9
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