A nuclear-quantum-corrected machine-learning potential reveals quantum-enhanced hydrogen segregation at general grain boundaries in alpha-iron

Atomistic descriptions of hydrogen diffusion and trapping at defects are essential for understanding hydrogen embrittlement.

Atomistic descriptions of hydrogen diffusion and trapping at defects are essential for understanding hydrogen embrittlement. As the lightest solute in metals, hydrogen exhibits nuclear quantum effects that alter these processes even at room temperature. Explicit treatment of…