The effects of hydrogen distribution on the elastic properties and hydrogen‐induced hardening and softening of α‐Fe

In this work, we conducted a high‐throughput atomistic simulation of the interstitial solid solutions of hydrogen in α‐Fe. The elastic constants and moduli were calculated. Through statistical analysis of structures and results, the influences of the microscopic distribution of hydrogen on the elastic moduli, as well as hydrogen‐induced hardening and softening, are discussed. We found that even though the uniformly distributed hydrogen caused slight softening in α‐Fe, the distribution of hydrogen at different adjacent positions significantly affected the elastic moduli. For example, hydrogen increased the Young’s modulus and shear modulus at the 5th and 10th nearest neighbors, resulting in hardening, but decreased the bulk modulus at the 7th nearest neighbor, making the material easier to compress. These phenomena are related to the distribution densities of the positions that hydrogen atoms can occupy on the two major slip families, {110} and {112}, at different nearest neighbors distinguished by distances.