In this work, cell‐based numerical long‐range diffusion calculations for hydrogen in steel are conducted to simulate the diffusion characteristics of H in the presence of atomic traps, in particular, carbides. The charging of alloys with H from the gaseous phase and the effusion during storage and thermal desorption are initially simulated. To account for the influence of NbC traps, thermokinetic simulations with the software package MatCalc are used to predict the evolution of the size distribution of precipitates during the prescribed heat treatment. The calculated precipitate sizes are compared to experimental results obtained from transmission electron microscopy. The thermal desorption spectra from the diffusion simulation are finally compared with the measured data, thus demonstrating the potential of the present simulation framework for academic studies and industrial applications related to H uptake and desorption.

中文翻译：

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扩散模拟评估Fe–C–Nb合金中H的热解吸光谱

在这项工作中，进行了钢中氢的基于单元格的数值远程扩散计算，以模拟存在原子陷阱（尤其是碳化物）时H的扩散特性。首先模拟了气相中H充入合金以及在储存和热脱附过程中的渗出。为了考虑NbC捕集阱的影响，使用MatCalc软件包进行的热动力学模拟可预测在规定的热处理过程中沉淀物尺寸分布的演变。将计算出的沉淀物尺寸与从透射电子显微镜获得的实验结果进行比较。最后将扩散模拟中的热脱附光谱与实测数据进行比较，