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基于分子动力学模拟的3C-SiC中部分位错复合体的结构与稳定性

Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations.

作者信息

Sarikov Andrey, Marzegalli Anna, Barbisan Luca, Montalenti Francesco, Miglio Leo

机构信息

Dipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy.

V. Lashkarev Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 45 Nauki avenue, 03028 Kiev, Ukraine.

出版信息

Materials (Basel). 2019 Sep 18;12(18):3027. doi: 10.3390/ma12183027.

DOI:10.3390/ma12183027
PMID:31540451
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6766324/
Abstract

In this work, the structure and stability of partial dislocation (PD) complexes terminating double and triple stacking faults in 3C-SiC are studied by molecular dynamics simulations. The stability of PD complexes is demonstrated to depend primarily on the mutual orientations of the Burgers vectors of constituent partial dislocations. The existence of stable complexes consisting of two and three partial dislocations is established. In particular, two types of stable double (or extrinsic) dislocation complexes are revealed formed by two 30° partial dislocations with different orientations of Burgers vectors, or 30° and 90° partial dislocations. Stable triple PD complexes consist of two 30° partial dislocations with different orientations of their Burgers vectors and one 90° partial dislocation, and have a total Burgers vector that is equal to zero. Results of the simulations agree with experimental observations of the stable PD complexes forming incoherent boundaries of twin regions and polytype inclusions in 3C-SiC films.

摘要

在本工作中，通过分子动力学模拟研究了终止3C-SiC中双堆垛层错和三堆垛层错的部分位错（PD）复合体的结构和稳定性。结果表明，PD复合体的稳定性主要取决于组成部分位错的柏氏矢量的相互取向。确定了由两个和三个部分位错组成的稳定复合体的存在。特别是，揭示了两种类型的稳定双（或外在）位错复合体，它们由具有不同柏氏矢量取向的两个30°部分位错或30°和90°部分位错形成。稳定的三PD复合体由两个具有不同柏氏矢量取向的30°部分位错和一个90°部分位错组成，其总柏氏矢量等于零。模拟结果与在3C-SiC薄膜中形成孪晶区域和多型包裹体的非相干边界的稳定PD复合体的实验观察结果一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/3c4dc76af666/materials-12-03027-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/26a8d4341e9f/materials-12-03027-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/398bfbca9c02/materials-12-03027-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/704f58252388/materials-12-03027-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/3c4bcaa60f66/materials-12-03027-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/1af20cde2edc/materials-12-03027-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/bc661a578bc6/materials-12-03027-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/3c4dc76af666/materials-12-03027-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/26a8d4341e9f/materials-12-03027-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/398bfbca9c02/materials-12-03027-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/704f58252388/materials-12-03027-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/3c4bcaa60f66/materials-12-03027-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/1af20cde2edc/materials-12-03027-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/bc661a578bc6/materials-12-03027-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f00/6766324/3c4dc76af666/materials-12-03027-g007.jpg

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本文引用的文献

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Nat Commun. 2017 Aug 24;8(1):342. doi: 10.1038/s41467-017-00397-8.
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Strain solitons and topological defects in bilayer graphene.双层石墨烯中的应变孤子和拓扑缺陷。
Proc Natl Acad Sci U S A. 2013 Jul 9;110(28):11256-60. doi: 10.1073/pnas.1309394110. Epub 2013 Jun 24.