**The Effects of Hydrogen Distribution on the Elastic Properties and
Hydrogen-Induced Hardening and Softening of alpha-Fe**

Z Wang and XM Shi and XS Yang and ZH Liu and SQ Shi and XQ Ma, APPLIED SCIENCES-BASEL, 10, 8958 (2020).

DOI: 10.3390/app10248958

In this work, we conducted a high-throughput atomistic simulation of the
interstitial solid solutions of hydrogen in alpha-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 alpha-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.

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