Role of configurational entropy in the thermodynamics of clusters of point defects in crystalline solids

Simple item page
dc.contributor.authorKapur, Sumeet S
dc.contributor.authorCrocker, John C
dc.contributor.authorPrasad, Manish
dc.contributor.authorSinno, Talid
dc.date2023-05-17T00:10:02.000
dc.date.accessioned2023-05-22T12:41:01Z
dc.date.available2023-05-22T12:41:01Z
dc.date.issued2005-07-20
dc.date.submitted2006-11-10T09:40:21-08:00
dc.description.abstractThe internal configurational entropy of point defect clusters in crystalline silicon is studied in detail by analyzing their potential energy landscapes. Both on-lattice and off-lattice calculation approaches are employed to demonstrate the importance of off-lattice configurational states that arise due to a large number of inherent structures (local minima) in the energy landscape generated by the interatomic potential function. The resulting cluster configurational entropy of formation is shown to exhibit behavior that is qualitatively similar to that observed in supercooled liquids and amorphous solids and substantially alters the thermodynamic properties of point defect clusters in crystals at high temperature. This behavior is shown to be independent of interatomic potential and cluster type, and suggests that defects in crystals at high temperature should be generally described by a quasicontinuous collection of nondegenerate states rather than as a single ground state structure. The modified thermodynamic properties of vacancy clusters at high temperature are found to explain a longstanding discrepancy between simulation predictions and experimental measurements of vacancy aggregation dynamics in silicon.
dc.description.commentsReprinted from Physical Review B, Volume 2, 014119, 2005, pages 1-12. Publisher URL: http://dx.doi.org/10.1103/PhysRevB.72.014119
dc.identifier.urihttps://repository.upenn.edu/handle/20.500.14332/5891
dc.legacy.articleid1077
dc.legacy.fulltexturlhttps://repository.upenn.edu/cgi/viewcontent.cgi?article=1077&context=cbe_papers&unstamped=1
dc.source.issue73
dc.source.journalDepartmental Papers (CBE)
dc.source.peerreviewedtrue
dc.source.statuspublished
dc.titleRole of configurational entropy in the thermodynamics of clusters of point defects in crystalline solids
dc.typeArticle
digcom.contributor.authorKapur, Sumeet S
digcom.contributor.authorPrasad, Manish
digcom.contributor.authorisAuthorOfPublication|email:jcrocker@seas.upenn.edu|institution:University of Pennsylvania|Crocker, John C
digcom.contributor.authorisAuthorOfPublication|email:talid@seas.upenn.edu|institution:University of Pennsylvania|Sinno, Talid
digcom.identifiercbe_papers/73
digcom.identifier.contextkey222519
digcom.identifier.submissionpathcbe_papers/73
digcom.typearticle
dspace.entity.typePublication
relation.isAuthorOfPublication9ca31fa8-19c3-44c6-a7b8-9647db6a5e36
relation.isAuthorOfPublication9690b6be-e050-41a2-af87-9da6ea5e7f60
relation.isAuthorOfPublication.latestForDiscovery9ca31fa8-19c3-44c6-a7b8-9647db6a5e36
upenn.schoolDepartmentCenterDepartmental Papers (CBE)
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
kapur.pdf
Size:
380.63 KB
Format:
Adobe Portable Document Format
Download
Collection
Articles