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cond-mat.mtrl-sci2004★ 60 cited
An Overview of Multiscale Simulations of Materials
Gang Lu, Efthimios Kaxiras
Multiscale modeling of material properties has emerged as one of the grand challenges in material science and engineering. We provide a comprehensive, though not exhaustive, overvi…
cond-mat.mtrl-sci2002
Hydrogen-induced Unzipping of Single-Walled Carbon Nanotubes
Henry Scudder, Gang Lu, Nicholas Kioussis
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the in…
cond-mat.mtrl-sci1999
A Critical Reexamination of the Peierls-Nabarro Model
Gang Lu, Nicholas Kioussis, Vasily V. Bulatov +1
We reexamine two essential issues within the Peierls-Nabarro model which are critical in obtaining accurate values for the Peierls stress. The first issue is related to the samplin…