First-principles study of hydrogen segregation in ɛ -, η -, and θ -carbides in bcc-Fe: Effects of elastic strain and local charge density

Key Points

• Hydrogen segregation is affected by changes in local charge density, indicating its significant role in bcc-Fe.
• Elastic strain conditions altered the behavior of hydrogen in carbides, impacting material properties.
• First-principles calculations reveal how different carbide types respond to hydrogen segregation in bcc-Fe.
• Results suggest that understanding these effects may enhance the design of hydrogen-resistant materials.