@article{oai:nitech.repo.nii.ac.jp:00005194,
 author = {Ogata, Shuji and Shimojo, Fuyuki and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya},
 issue = {10},
 journal = {JOURNAL OF APPLIED PHYSICS},
 month = {May},
 note = {A hybrid quantum-mechanical/molecular-dynamics simulation is performed to study the effects of environmental molecules on fracture initiation in silicon. A (110) crack under tension (mode-I opening) is simulated with multiple H2O molecules around the crack front. Electronic structure near the crack front is calculated with density functional theory. To accurately model the long-range stress field, the quantum-mechanical description is embedded in a large classical molecular-dynamics simulation. The hybrid simulation results show that the reaction of H2O molecules at a silicon crack tip is sensitive to the stress intensity factor K. For K=0.4MPa, an H2O molecule either decomposes and adheres to dangling-bond sites on the crack surface or oxidizes Si, resulting in the formation of a Si-O-Si structure. For a higher K value of 0.5MPa, an H2O molecule either oxidizes or breaks a Si-Si bond., application/pdf},
 pages = {5316--5323},
 title = {Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study},
 volume = {95},
 year = {2004}
}