期刊
PHILOSOPHICAL MAGAZINE
卷 91, 期 6, 页码 865-878出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2010.533135
关键词
organic materials; plasticity of crystals; dislocation mechanics
类别
资金
- National Science Foundation [NSF-CMMI-0825994]
- Hoffmann-La Roche Inc.
Understanding the inelastic deformation of molecular crystals is of fundamental importance to the modeling of the processing of drugs in the pharmaceutical industry as well as to the initiation of detonation in high energy density materials. In this work, we present dislocation dynamics simulations of the deformation of two molecular crystals of interest in the pharmaceutical industry, sucrose and paracetamol. The simulations calculate the yield stress of sucrose and paracetamol in good agreement with experimental observation and predict the anisotropy in the mechanical response observed in these materials. Our results show that dislocation dynamics is an effective tool to study plastic deformation in molecular crystals.
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