Hybrid QM/ML forcefield framework couples DFT with MLIPs to enable scalable, chemically accurate simulations of solute-dislocation interactions, demonstrated on Sn/Fe segregation in Zr and magnetic effects in steel.
Interaction between interstitial carbon atoms and a 1/2 〈111〉 self-interstitial atoms loop in an iron matrix: A combined DFT, off lattice KMC and MD study,
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A Hybrid Quantum Mechanics Machine Learning Forcefield (QM/ML) Framework for Accurate Solute-Dislocation Interaction Simulations
Hybrid QM/ML forcefield framework couples DFT with MLIPs to enable scalable, chemically accurate simulations of solute-dislocation interactions, demonstrated on Sn/Fe segregation in Zr and magnetic effects in steel.