Slip of shuffle screw dislocations through tilt grain boundaries in silicon

dc.contributor.author Levitas, Valery
dc.contributor.author Xiong, Liming
dc.contributor.author Chen, Hao
dc.contributor.author Levitas, Valery
dc.contributor.author Xiong, Liming
dc.contributor.department Aerospace Engineering
dc.contributor.department Ames Laboratory
dc.contributor.department Mechanical Engineering
dc.contributor.department Materials Science and Engineering
dc.date 2018-11-27T15:04:07.000
dc.date.accessioned 2020-06-29T22:45:30Z
dc.date.available 2020-06-29T22:45:30Z
dc.date.copyright Mon Jan 01 00:00:00 UTC 2018
dc.date.issued 2019-02-01
dc.description.abstract <p>In this paper, molecular dynamics (MD) simulations of the interaction between tilt grain boundaries (GBs) and a shuffle screw dislocation in silicon are performed. Results show that dislocations transmit into the neighboring grain for all GBs in silicon. For Σ3, Σ9 and Σ19 GBs, when a dislocation interacts with a heptagon site, it transmits the GB directly. In contrast, when interacting with a pentagon site, it first cross slips to a plane on the heptagon site and then transmits the GB. The energy barrier is also quantified using the climbing image nudged elastic band (CINEB) method. Results show that Σ3 GB provides a barrier for dislocation at the same level of the Peierls barrier. For both Σ9 and Σ19 GBs, the barrier from the heptagon sites is much larger than the pentagon sites. Since the energy barrier for crossing all the GBs at the heptagon sites is only slightly larger than the Peierls barrier, perfect screw dislocations cannot pile up against these GBs. Furthermore, the critical shear stress averaged over the whole sample for the transmission through the Σ9 and Σ19 GBs is almost twice on heptagon site for initially equilibrium dislocation comparing with dislocations moving at a constant velocity.</p>
dc.description.comments <p>This is a manuscript of an article published as Chen, Hao, Valery Levitas, and Liming Xiong. "Slip of shuffle screw dislocations through tilt grain boundaries in silicon." <em>Computational Materials Science</em> 157 (2019): 132-135. DOI: <a href="https://dx.doi.org/10.1016/j.commatsci.2018.10.024" target="_blank">10.1016/j.commatsci.2018.10.024</a>. Posted with permission.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/aere_pubs/135/
dc.identifier.articleid 1136
dc.identifier.contextkey 13366487
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath aere_pubs/135
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/1980
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/aere_pubs/135/2019_Levitas_SlipShuffle.pdf|||Fri Jan 14 19:54:24 UTC 2022
dc.source.uri 10.1016/j.commatsci.2018.10.024
dc.subject.disciplines Aerospace Engineering
dc.subject.disciplines Materials Science and Engineering
dc.subject.disciplines Mechanical Engineering
dc.subject.keywords Silicon
dc.subject.keywords Shuffle screw dislocation
dc.subject.keywords Boundaries
dc.subject.keywords Dislocation transmission
dc.subject.keywords Molecular dynamics
dc.title Slip of shuffle screw dislocations through tilt grain boundaries in silicon
dc.type article
dc.type.genre article
dspace.entity.type Publication
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