A tensorial cluster expansion of transition states models vacancy diffusion in Ta-W beyond the KRA approximation, capturing a crossover from solute trapping to low-barrier pathways that produces a maximum in apparent activation energy at intermediate compositions.
Ab initio molecular dynamics for liquid metals.Physical review B, 47(1):558
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First-principles transition-state tensorial cluster expansion of vacancy diffusion in Ta-W beyond the kinetically-resolved activation approximation
A tensorial cluster expansion of transition states models vacancy diffusion in Ta-W beyond the KRA approximation, capturing a crossover from solute trapping to low-barrier pathways that produces a maximum in apparent activation energy at intermediate compositions.