Abstract In high-strength carbon steels suitable for use in the automotive industry, hydrogen embrittlement (HE) is a potential barrier to the widespread application of these materials. The behaviour of hydrogen within the most prevalent carbide, namely cementite, has been investigated via ab initio simulation. In order to examine possible decohesion effects of hydrogen on carbon steels, the binding and diffusion of hydrogen at the interface between ferrite and cementite has been examined. In order to understand the effect of hydrogen on the mechanical properties of carbon steels, simulated ab initio tensile tests have been performed on the ferrite-cementite bicrystal. The results of the tensile tests can be combined with thermodynamic considerations in order to obtain the expected hydrogen concentrations at such ferrite-cementite phase boundaries. We find that the effect of hydrogen on the cohesion of the phase boundary may be significant, even when the bulk hydrogen concentration is low.

中文翻译：

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含渗碳体微观结构中氢致脱聚的从头算模拟

摘要 在适用于汽车工业的高强度碳钢中，氢脆（HE）是这些材料广泛应用的潜在障碍。氢在最普遍的碳化物即渗碳体中的行为已通过从头算模拟进行了研究。为了检查氢对碳钢可能的脱聚效应，研究了氢在铁素体和渗碳体之间的界面处的结合和扩散。为了了解氢对碳钢机械性能的影响，对铁素体-渗碳体双晶进行了模拟从头算拉伸试验。拉伸试验的结果可以与热力学考虑相结合，以获得在这种铁素体-渗碳体相边界处的预期氢浓度。