Molecular-Scale Modeling and Multiscale Experiments on the Elastic Properties of HR-2 Steel Affected by Hydrogen

YZ Zhang and YH Yin and FP Zhao and KX Deng and J Feng and J Li and GY Yan, STEEL RESEARCH INTERNATIONAL, 90, 1800654 (2019).

DOI: 10.1002/srin.201800654

Austenitic stainless steel is used in hydrogen containers. The hydrogen embrittlement has drawn much attention. In this paper, in situ measurement by neutron stress spectrometer and neutron scattering is carried out during quasi-static tensile tests. Based on the information at the micro- and macro-scale obtained through these measurements, a molecular-scale simulation system with different numbers of grain boundaries is established. With the Tersoff potential parameters fitted by Kuopanportti, the change rates of the elastic modulus and yield limit of the steel with different concentrations of hydrogen can be calculated.

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