期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 20, 期 8, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/20/8/085007
关键词
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资金
- US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division
We present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. In addition, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.
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