Effect of hydrogen on surface energy of fcc Fe alloys: A first-principles study

• Published in: Materials today communications Vol. 41; no. C; p. 110315
• Main Authors: Shang, Shun-Li, Gao, Michael C., Alman, David E., Liu, Zi-Kui
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Ltd 01.12.2024; Elsevier
• Subjects: Correlation analysis; Fe-rich fcc alloys; First-principles calculations; Hydrogen embrittlement; Surface energy; First-principles calculations; Correlation analysis; Surface energy; Hydrogen embrittlement; Fe-rich fcc alloys
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2024.110315

Aiming at revealing hydrogen (H) – materials interactions, the present theoretical work investigates the effect of H on the (111) surface energy (γs, and in actual fact the fracture free energy was studied herein) of Fe-rich fcc binary alloys Fe35X and Fe27X9 and ternary alloy Fe27Cr9Ni3, where X represents 31 alloying elements including Al, Co, Cr, Cu, Mn, Mo, Ni, V, W, and Zn. These γs values were predicted by density functional theory (DFT) based first-principles calculations using the nonmagnetic (NM, the present focus), ferromagnetic (FM), and antiferromagnetic (AFM) configurations. Correlation analysis reveals that the volume of X (V0X) is a predominant descriptor to model γs with γs∝1/V0X with the goodness-of-fit R2 = 0.943 for the case of NM Fe35X. It is found that hydrogen adsorption decreases γs, i.e., increasing H-coverage on the surface of fcc Fe alloys decreases γs nearly linearly for most alloys. We further found that γs increases initially and then decreases with increasing volume for each alloy, implying that for Fe alloys with less H-coverage, γs decreases with increasing temperature. [Display omitted] •DFT-based slab model and energy-volume fitting to predict γs.•γs values for fcc Fe35X and Fe27X9 with X being 31 alloying elements.•Correlation analysis of γs for Fe35X with volume of X standing out.•Increasing H-coverage on Fe35X surface decreases γs nearly linearly.•γs increases then decreases with increasing volume for fcc Fe alloys.