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

被引：41

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.

引用

页数：9

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