Automated identification and indexing of dislocations in crystal interfaces
Automated identification and indexing of dislocations in crystal interfaces
复制标题
DOI：
10.1088/0965-0393/20/8/085007
复制
发表时间：
2012-12-01
影响因子：
1.8
通讯作者：
Arsenlis, Athanasios
中科院分区：
文献类型：
--
作者：
Stukowski, Alexander;Bulatov, Vasily V.;Arsenlis, Athanasios
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.
