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cond-mat.mtrl-sci2005
From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals
Gang Lu, E. B. Tadmor, Efthimios Kaxiras
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. Thi…
cond-mat.mtrl-sci2005
Hydrogen Embrittlement of Aluminum: the Crucial Role of Vacancies
Gang Lu, Efthimios Kaxiras
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this…