Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels

被引：38
|
作者：
Ismer, L. [1 ,2 ]
Hickel, T. [1 ]
Neugebauer, J. [1 ]
机构：
[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany
[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA
来源：
PHYSICAL REVIEW B | 2010年 / 81卷 / 09期
关键词：
MANGANESE-IRON ALLOYS; STAINLESS-STEELS; ENVIRONMENT EMBRITTLEMENT; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; TRIP/TWIP STEELS; LOW-TEMPERATURES; FCC IRON; FE; BEHAVIOR;
D O I：
10.1103/PhysRevB.81.094111
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Chemical trends for the solubility and diffusivity of hydrogen in austenitic high Mn steels have been studied employing density-functional theory. Considering the dilute limit of hydrogen, we observe strong volumetric effects of substitutional Mn and interstitial carbon on the energetics of a hydrogen atom within the lattice. This volume dependence yields a significant increase both in the solubility and the mobility of the H impurity when comparing Fe(1-x)Mn(x)C(y) with pure Fe. By means of kinetic Monte Carlo calculations, we also show that H impurities can use Mn percolation chains as efficient diffusion channels. These trends may explain why Mn-rich steels are often observed to be more prone to hydrogen embrittlement than conventional austenitic steels.
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页数：9
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